Mrv1652310201623022D          

 20 21  0  0  0  0            999 V2000
   -1.3222    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.8277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    7.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    8.0652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    8.4777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    9.3027    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4656    6.8277    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    6.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    5.5902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    5.5902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    4.7652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5762    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9262    4.7652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7512    3.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0837    3.4553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3387    2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1637    2.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4186    3.4553    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486    2.0032    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  4  8  1  0  0  0  0
  3  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11941

> <DATABASE_NAME>
drugbank

> <SMILES>
ClC1=CC(Cl)=C(C=C1)C(=O)NS(=O)(=O)C1=CC=C(Br)S1

> <INCHI_IDENTIFIER>
InChI=1S/C11H6BrCl2NO3S2/c12-9-3-4-10(19-9)20(17,18)15-11(16)7-2-1-6(13)5-8(7)14/h1-5H,(H,15,16)

> <INCHI_KEY>
WWONFUQGBVOKOF-UHFFFAOYSA-N

> <FORMULA>
C11H6BrCl2NO3S2

> <MOLECULAR_WEIGHT>
415.1

> <EXACT_MASS>
412.834954

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
33.94199212317966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(5-bromothiophen-2-yl)sulfonyl]-2,4-dichlorobenzamide

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
4.511335204

> <ALOGPS_LOGS>
-5.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.034990333972841

> <JCHEM_POLAR_SURFACE_AREA>
63.24

> <JCHEM_REFRACTIVITY>
81.11030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tasisulamum tasisulam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11941

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Tasisulam

> <SYNONYMS>
LY573636; Tasisulam

> <SALTS>
Tasisulam Sodium

$$$$