10160238
  -OEChem-10051722373D

 26 27  0     0  0  0  0  0  0999 V2000
    4.7353   -3.1484   -0.9951 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2206   -2.3378    0.7824 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.2053   -0.9538   -0.6967 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7113    1.9446   -0.3511 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -0.5400   -1.2849 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8190    2.7703    0.8354 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1478    2.4223   -1.6484 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0901    0.4720    1.6883 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1092    1.3466   -0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7639    0.5405    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9642    0.2369    0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6060    0.6696    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4456    0.1817    1.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3440   -1.1039    0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8960    1.2096   -0.0880 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1502   -1.0397    0.9227 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -1.5407   -0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6557   -1.4720    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2076    0.8416   -0.3876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5874   -0.4992   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3458    1.4332   -1.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4547    0.7452    2.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6186    2.2597   -0.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7635   -1.5188    1.6757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9539   -2.5172    0.0855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9233    1.6103   -0.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  8 12  2  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 22  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 24  1  0  0  0  0
 18 20  2  0  0  0  0
 18 25  1  0  0  0  0
 19 20  1  0  0  0  0
 19 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11941

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WWONFUQGBVOKOF-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$