669
  Mrv0541 02231214552D          

 20 21  0  0  0  0            999 V2000
    3.0791   -0.5207    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4916   -1.2351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    0.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -1.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0375    1.4693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.9332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.2693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739    0.5149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    0.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -0.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.1082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.3457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8448    1.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4865    2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 15  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D2856

> <DATABASE_NAME>
t3db

> <SMILES>
CNS(=O)(=O)CC1=CC2=C(NC=C2CCN(C)C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H21N3O2S/c1-15-20(18,19)10-11-4-5-14-13(8-11)12(9-16-14)6-7-17(2)3/h4-5,8-9,15-16H,6-7,10H2,1-3H3

> <INCHI_KEY>
KQKPFRSPSRPDEB-UHFFFAOYSA-N

> <FORMULA>
C14H21N3O2S

> <MOLECULAR_WEIGHT>
295.4

> <EXACT_MASS>
295.135447621

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
32.30534147835603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{3-[2-(dimethylamino)ethyl]-1H-indol-5-yl}-N-methylmethanesulfonamide

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.7419288613400098

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
17.140195724720275

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.244987975521886

> <JCHEM_PKA_STRONGEST_BASIC>
9.536988551879368

> <JCHEM_POLAR_SURFACE_AREA>
65.2

> <JCHEM_REFRACTIVITY>
82.08419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sumatriptan

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D2856

> <NAME>
Sumatriptan

> <CAS>
103628-46-2

> <SYNONYMS>
(3-[2-(dimethylamino)Ethyl]-1H-indol-5-yl)-N-methylmethanesulfonamide; 1-[3-(2-Dimethylaminoethyl)-1H-indol-5-yl]-N-methyl-methanesulfonamide; 3-(2-(dimethylamino)Ethyl)-N-methyl-1H-indole-5-methanesulfonamide; 3-[2-(dimethylamino)Ethyl]-N-methylindole-5-methanesulfonamide; Adracon; ALSUMA; Altaxa; Apigrane; Boots Pharmacy Migraine Relief; Cinie; Frimig; Illument; Imigen; Imigran; Imigran mite; Imigran Radis; Imigran Recovery; Imigrane; Imitrex; Imitrex Oral; Migralgin; Migraneitor; Nazdav; NP101; Sapphirex; Sumatran; Sumatriptan Succinate; Sumatriptanum; Sumax; Suminat; triptan; Youshu; ZECUITY

> <TYPES>
Organic Compound; Amine; Amide; Drug; Food Toxin; Vasoconstrictor Agent; Selective Serotonin Agonist; Serotonin Agonist; Serotonin Antagonist; Metabolite; Synthetic Compound; Serotonin 5-HT1 Receptor Agonist; Serotonin Receptor Agonist

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