Mrv1909 09242018142D          

 17 18  0  0  0  0            999 V2000
   -0.7337    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5614    1.6639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    0.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7793    0.9249    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5270    0.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7065    0.2526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3062    0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5185    0.9939    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    1.8187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5352    0.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    1.0103    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7702    0.3043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4478   -0.4628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0726   -0.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0021   -1.8187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -0.5770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    0.2338    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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  1  2  0  0  0  0
  7  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  1  0  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15882

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CSC(NS(=O)(=O)C2=CC=C(N)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H11N3O2S2/c1-7-6-16-10(12-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)

> <INCHI_KEY>
KJVQYDYPDFFJMP-UHFFFAOYSA-N

> <FORMULA>
C10H11N3O2S2

> <MOLECULAR_WEIGHT>
269.34

> <EXACT_MASS>
269.029268954

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5405985506689842

> <JCHEM_AVERAGE_POLARIZABILITY>
26.05767556417586

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
1.106398100333333

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.929307651331212

> <JCHEM_PKA_STRONGEST_BASIC>
2.0596498217058468

> <JCHEM_POLAR_SURFACE_AREA>
85.08

> <JCHEM_REFRACTIVITY>
66.86379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15882

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sulfamethylthiazole

> <SYNONYMS>
4-Amino-N-(4-methyl-2-thiazolyl)benzenesulfonamide; N(sup 1)-(4-Methyl-2-thiazolyl)sulfanilamide; Sulfamethylthiazole; Sulfazole

> <INTERNATIONAL_BRANDS>
Neodiseptal; Novoseptale; Staphylamid; Toriseptin M; Ultraseptal; Ultraseptyl

> <SALTS>
Sulfamethylthiazole sodium

$$$$