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OTAVA-ZINC00055548

 MMsINC code: MMs02553575
Type: Neutral
Formula: C11H8BrNO2S2
SMILES:   Brc1ccc(cc1)\C=N\S(=O)(=O)c1sccc1
InChI:   InChI=1/C11H8BrNO2S2/c12-10-5-3-9(4-6-10)8-13-17(14,15)11-2-1-7-16-11/h1-8H/b13-8+

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Potential Energy
Epot(MMFF94)=43.6115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.226 g/mol  logS: -4.58811  SlogP: 3.3184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0441643  Sterimol/B1: 2.78948  Sterimol/B2: 3.41026  Sterimol/B3: 4.42609
  Sterimol/B4: 4.97178  Sterimol/L: 15.3281 
 
 Surface and Volume Properties
  Accessible surface: 487.978  Positive charged surface: 165.317  Negative charged surface: 322.661  Volume: 242.5
  Hydrophobic surface: 409.311  Hydrophilic surface: 78.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.