Mrv0541 02241214202D          

 16 17  0  0  0  0            999 V2000
   -1.5356    7.2402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6078    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1067    5.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8212    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    5.5902    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9097    4.8757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347    6.3047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    5.1777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041    3.8678    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242    3.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693    3.8678    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06147

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12)

> <INCHI_KEY>
InChIKey=JNMRHUJNCSQMMB-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
23.956081096495996

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
255.013617927

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9N3O2S2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-amino-N-(1,3-thiazol-2-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.9750279313333333

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MASS>
255.317

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.928461642797793

> <JCHEM_PKA_STRONGEST_BASIC>
2.0410297063103355

> <JCHEM_POLAR_SURFACE_AREA>
85.08

> <JCHEM_REFRACTIVITY>
62.272299999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfathiazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06147

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Sulfathiazole

> <SYNONYMS>
2-Sulfanilamidothiazol; 2-Sulfanilamidothiazole; 2-Sulfonamidothiazole; N1-2-Thiazolylsulfanilamide; Sulfanilamidothiazole; Sulphathiazole

> <BRANDS>
Norsulfazolum; Sulfatiazol

> <SALTS>
Sulfathiazole sodium

$$$$