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OTAVA-ZINC00947777

 MMsINC code: MMs02557355
Type: Neutral
Formula: C15H12ClN3O2S2
SMILES:   Clc1ccc(cc1)Cc1sc(nn1)NS(=O)(=O)c1ccccc1
InChI:   InChI=1/C15H12ClN3O2S2/c16-12-8-6-11(7-9-12)10-14-17-18-15(22-14)19-23(20,21)13-4-2-1-3-5-13/h1-9H,10H2,(H,18,19)

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Potential Energy
Epot(MMFF94)=31.8104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.865 g/mol  logS: -5.35397  SlogP: 3.58307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749989  Sterimol/B1: 2.72303  Sterimol/B2: 3.63525  Sterimol/B3: 4.53153
  Sterimol/B4: 6.42109  Sterimol/L: 17.3039 
 
 Surface and Volume Properties
  Accessible surface: 577.79  Positive charged surface: 243.962  Negative charged surface: 333.828  Volume: 302.125
  Hydrophobic surface: 465.484  Hydrophilic surface: 112.306
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.