Mrv1909 02112011172D          

 24 26  0  0  0  0            999 V2000
    2.1678   -0.1682    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6786    0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8640    0.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4228    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    0.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430   -0.3464    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9189   -1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6147   -1.9868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -1.5570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2935   -0.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6373   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387   -1.5682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5387   -0.8046    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1994   -0.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5104    1.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8102    1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    1.8822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0999    1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2935    1.1581    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5513   -0.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7477    0.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6430   -0.7679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 14 15  1  0  0  0  0
 15  7  1  0  0  0  0
 15 16  1  1  0  0  0
 17  5  2  0  0  0  0
 18  4  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20  2  1  0  0  0  0
 21 20  1  0  0  0  0
 22  1  2  0  0  0  0
 23  1  2  0  0  0  0
 24  1  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07467

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@H]1CC2=C(C=CC=C2)N1NC(=O)C1=CC=C(Cl)C(=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H16ClN3O3S/c1-10-8-11-4-2-3-5-14(11)20(10)19-16(21)12-6-7-13(17)15(9-12)24(18,22)23/h2-7,9-10H,8H2,1H3,(H,19,21)(H2,18,22,23)/t10-/m0/s1

> <INCHI_KEY>
NDDAHWYSQHTHNT-JTQLQIEISA-N

> <FORMULA>
C16H16ClN3O3S

> <MOLECULAR_WEIGHT>
365.835

> <EXACT_MASS>
365.06008979

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.013837626518049638

> <JCHEM_AVERAGE_POLARIZABILITY>
35.94782294823027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-chloro-N-[(2S)-2-methyl-2,3-dihydro-1H-indol-1-yl]-3-sulfamoylbenzamide

> <ALOGPS_LOGP>
2.52

> <JCHEM_LOGP>
2.6395443223333332

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.370952383251762

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.852896392953124

> <JCHEM_PKA_STRONGEST_BASIC>
0.09714572471439903

> <JCHEM_POLAR_SURFACE_AREA>
92.5

> <JCHEM_REFRACTIVITY>
103.31339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
decyl formate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07467

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(S)-Indapamide

> <SYNONYMS>
(+)-Indapamide; 3-(Aminosulfonyl)-4-chloro-N-((2S)-2,3-dihydro-2-methyl-1H-indol-1-yl)benzamide

$$$$