Mrv0541 10131418222D          

 12 12  0  0  0  0            999 V2000
   -0.0223    0.3785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7368   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0223   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6922   -0.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4513   -1.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1659   -0.8590    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4067    0.3785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0543    1.1268    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0271    1.1813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9321   -0.2574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 11  9  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06795

> <DATABASE_NAME>
drugbank

> <SMILES>
NCC1=CC=C(C=C1)S(N)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)

> <INCHI_KEY>
TYMRLRRVMHJFTF-UHFFFAOYSA-N

> <FORMULA>
C7H10N2O2S

> <MOLECULAR_WEIGHT>
186.232

> <EXACT_MASS>
186.046298264

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9904486529181249

> <JCHEM_AVERAGE_POLARIZABILITY>
18.238978012741548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(aminomethyl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
-0.37

> <JCHEM_LOGP>
-0.5174302431445267

> <ALOGPS_LOGS>
-1.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.249408572924686

> <JCHEM_PKA_STRONGEST_BASIC>
9.04448489293488

> <JCHEM_POLAR_SURFACE_AREA>
86.18

> <JCHEM_REFRACTIVITY>
46.6893

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06795

> <DRUG_GROUPS>
approved; vet_approved; withdrawn

> <GENERIC_NAME>
Mafenide

> <SYNONYMS>
4-(aminomethyl)benzenesulfonamide; 4-Homosufanilamide; Bensulfamide; Mafenide; Maphenidum

> <PRODUCTS>
Mafenide Acetate; Mafenide acetate; Sulfamylon; Sulfamylon Cream - 8.5%

> <SALTS>
Mafenide Acetate

$$$$