TUO
  Mrv0541 02241214142D          

 23 25  0  0  0  0            999 V2000
   -1.6783   -0.7986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9333   -1.5833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -2.1964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743   -2.0248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3193   -1.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -0.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8991   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7241    0.7144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8827    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1682    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6164    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1013    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9263    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    1.5394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3388    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  5  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 17  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  7  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  2  0  0  0  0
 22 20  1  0  0  0  0
 23 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08659

> <DATABASE_NAME>
drugbank

> <SMILES>
NNC(=O)C1=C(C2=C(N1)C=CC(=C2)S(N)(=O)=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H14N4O3S/c16-19-15(20)14-13(9-4-2-1-3-5-9)11-8-10(23(17,21)22)6-7-12(11)18-14/h1-8,18H,16H2,(H,19,20)(H2,17,21,22)

> <INCHI_KEY>
PPDLAUCFAOODER-UHFFFAOYSA-N

> <FORMULA>
C15H14N4O3S

> <MOLECULAR_WEIGHT>
330.362

> <EXACT_MASS>
330.078661024

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0007088246338920516

> <JCHEM_AVERAGE_POLARIZABILITY>
33.21060227454582

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(hydrazinecarbonyl)-3-phenyl-1H-indole-5-sulfonamide

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
0.7994296656666666

> <ALOGPS_LOGS>
-3.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.761937992747404

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.10608140441839

> <JCHEM_PKA_STRONGEST_BASIC>
2.869372938120273

> <JCHEM_POLAR_SURFACE_AREA>
131.07

> <JCHEM_REFRACTIVITY>
87.8786

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.87e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08659

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(hydrazinocarbonyl)-3-phenyl-1H-indole-5-sulfonamide

$$$$