Mrv1718010311711502D          

 29 31  0  0  0  0            999 V2000
    3.3366    2.0274    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    1.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5067    1.2201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1665    2.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759   -1.3458    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1487    0.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438    2.1976    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -0.3915    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0196   -0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9560    0.3926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613   -1.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0565   -2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7944   -2.0098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2759   -2.6736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -1.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7710   -2.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1075    1.3469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855   -1.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4855   -2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9148    1.5171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1710    2.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4657    0.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5293    1.8573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783    2.4713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2730    1.0731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1928    0.1820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855    1.8169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3027    2.6838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2 18  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  6  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03950

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N([H])S(=O)(=O)C1=CC=C(C=C1)C(=O)N([H])C[C@H](C)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>
ZFWHOUCRVSOZJE-AWEZNQCLSA-N

> <FORMULA>
C19H21N3O3S

> <MOLECULAR_WEIGHT>
371.453

> <EXACT_MASS>
371.130362243

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
39.472524592089094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-3-(1H-indol-1-yl)-2-methylpropyl]-4-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.317035175333333

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.46972880386592

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.950985580016333

> <JCHEM_PKA_STRONGEST_BASIC>
-0.909287253516255

> <JCHEM_POLAR_SURFACE_AREA>
94.19

> <JCHEM_REFRACTIVITY>
101.54499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(2S)-3-(indol-1-yl)-2-methylpropyl]-4-sulfamoylbenzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03950

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02860

> <DRUG_GROUPS>
experimental

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

$$$$