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PUBCHEM-ZINC06235056

 MMsINC code: MMs03628564
Type: Neutral
Formula: C16H14ClN3O2S2
SMILES:   Clc1ccccc1CS(=O)(=O)Nc1sc(nn1)Cc1ccccc1
InChI:   InChI=1/C16H14ClN3O2S2/c17-14-9-5-4-8-13(14)11-24(21,22)20-16-19-18-15(23-16)10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=43.8265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.892 g/mol  logS: -5.29801  SlogP: 3.99057  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0474952  Sterimol/B1: 2.43239  Sterimol/B2: 3.73729  Sterimol/B3: 5.13766
  Sterimol/B4: 5.35309  Sterimol/L: 17.6183 
 
 Surface and Volume Properties
  Accessible surface: 604.405  Positive charged surface: 278.831  Negative charged surface: 325.575  Volume: 318.625
  Hydrophobic surface: 494.498  Hydrophilic surface: 109.907
 
 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.