4MB
  Mrv0541 02241213122D          

 14 14  0  0  0  0            999 V2000
    0.4846    0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -0.4038    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4846    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298    1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    1.2462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9443    0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -2.0538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2298   -0.4038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3732    0.8337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6588    2.0712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1991   -1.2288    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241   -1.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3741   -1.2288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  2  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07114

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)NC1=CC=C(C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)

> <INCHI_KEY>
SROHFTOYGFCJAF-UHFFFAOYSA-N

> <FORMULA>
C8H9NO4S

> <MOLECULAR_WEIGHT>
215.226

> <EXACT_MASS>
215.025228471

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9974231769741682

> <JCHEM_AVERAGE_POLARIZABILITY>
20.117414270528656

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methanesulfonamidobenzoic acid

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.00396790633333359

> <ALOGPS_LOGS>
-1.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.245300818653766

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.498990872465225

> <JCHEM_POLAR_SURFACE_AREA>
83.47

> <JCHEM_REFRACTIVITY>
49.9974

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07114

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[(METHYLSULFONYL)AMINO]BENZOIC ACID

$$$$