Mrv1718002161815252D          

 24 25  0  0  0  0            999 V2000
   -0.8891   -1.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591   -0.4747    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1708   -1.1069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529   -0.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0712    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833   -0.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3529    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3591    1.1867    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7833    1.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -0.0593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0670    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094   -0.4727    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.7713    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094    1.1846    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9235   -0.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -1.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -1.1867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4952    1.1846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2093    0.7713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235    1.1846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6227    0.0572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7981    0.0572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  8  5  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 14 19  2  0  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13989

> <DATABASE_NAME>
drugbank

> <SMILES>
NS(=O)(=O)C1=CC2=C(NC(CSCC(F)(F)F)NS2(=O)=O)C=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C10H11ClF3N3O4S3/c11-5-1-6-8(2-7(5)23(15,18)19)24(20,21)17-9(16-6)3-22-4-10(12,13)14/h1-2,9,16-17H,3-4H2,(H2,15,18,19)

> <INCHI_KEY>
RINBGYCKMGDWPY-UHFFFAOYSA-N

> <FORMULA>
C10H11ClF3N3O4S3

> <MOLECULAR_WEIGHT>
425.84

> <EXACT_MASS>
424.9552316

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
35.67346947299695

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-chloro-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
0.8808797483333335

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.748267352499855

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.051277469170115

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1510761312558566

> <JCHEM_POLAR_SURFACE_AREA>
118.35999999999999

> <JCHEM_REFRACTIVITY>
85.62410000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-chloro-1,1-dioxo-3-{[(2,2,2-trifluoroethyl)sulfanyl]methyl}-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13989

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Epitizide

> <SYNONYMS>
Epithiazide; Epitizide; Epitizidum; Eptizida

$$$$