SBS
  Mrv0541 02231217182D          

 27 29  0  0  0  0            999 V2000
   -1.4778   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -0.0939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0488   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6656   -0.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -1.3314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    1.1436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5235   -0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.5064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2380    1.1436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.9525    1.5561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8255    1.8581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    0.4291    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1923   -0.0939    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785    0.7266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0855    0.8981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9459   -0.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009   -1.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0078   -1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5599   -0.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3049    0.0121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    0.1836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633    0.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7633   -0.6778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2 26  1  6  0  0  0
  2 27  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  1  0  0  0  0
 18 19  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  2  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03950

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(CNC(=O)C1=CC=C(C=C1)S(N)(=O)=O)CN1C=CC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O3S/c1-14(13-22-11-10-15-4-2-3-5-18(15)22)12-21-19(23)16-6-8-17(9-7-16)26(20,24)25/h2-11,14H,12-13H2,1H3,(H,21,23)(H2,20,24,25)/t14-/m0/s1

> <INCHI_KEY>
InChIKey=ZFWHOUCRVSOZJE-AWEZNQCLSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.71808334619435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
371.130362243

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21N3O3S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-2-(1H-indol-1-ylmethyl)propyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.317035175333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MASS>
371.453

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.469728804088945

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.950985579975185

> <JCHEM_PKA_STRONGEST_BASIC>
-0.47368764522053286

> <JCHEM_POLAR_SURFACE_AREA>
94.19

> <JCHEM_REFRACTIVITY>
101.54500000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-2-(indol-1-ylmethyl)propyl]-4-sulfamoylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03950

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-N-(3-Indol-1-Yl-2-Methyl-Propyl)-4-Sulfamoyl-Benzamide

$$$$