Mrv1718003271816012D          

 26 27  0  0  0  0            999 V2000
    2.6960    0.4677    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    1.2928    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2480   -2.0027    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0921    1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4421    1.2928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6960    3.7678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -2.3467    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    2.1178    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4676   -1.4597    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3906   -2.9279    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1618   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671   -1.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    2.5303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9155   -0.8466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9816    3.3553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551   -2.1742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0870   -0.0396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2111   -3.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -3.7678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241    2.3735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0900   -3.3417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  2 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 21  1  0  0  0  0
  6 20  1  0  0  0  0
  7 23  2  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  9 18  1  0  0  0  0
  9 21  2  0  0  0  0
 10 21  1  0  0  0  0
 10 23  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06836

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]N(CCO)S(=O)(=O)C1=C(Cl)C=CC(=C1)C1=C(C)N=C(S1)N([H])C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C14H16ClN3O4S2/c1-8-13(23-14(17-8)18-9(2)20)10-3-4-11(15)12(7-10)24(21,22)16-5-6-19/h3-4,7,16,19H,5-6H2,1-2H3,(H,17,18,20)

> <INCHI_KEY>
JFVNFXCESCXMBC-UHFFFAOYSA-N

> <FORMULA>
C14H16ClN3O4S2

> <MOLECULAR_WEIGHT>
389.878

> <EXACT_MASS>
389.027075102

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
38.33644266742926

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide

> <ALOGPS_LOGP>
1.48

> <JCHEM_LOGP>
1.072950086

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.983747277050885

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.9955754827444245

> <JCHEM_PKA_STRONGEST_BASIC>
-0.3790196880653912

> <JCHEM_POLAR_SURFACE_AREA>
108.39

> <JCHEM_REFRACTIVITY>
93.26620000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-(5-{4-chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06836

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-{4-Chloro-3-[(2-hydroxyethyl)sulfamoyl]phenyl}-4-methyl-1,3-thiazol-2-yl)acetamide

$$$$