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CHEMBLOCK-ZINC00058315

 MMsINC code: MMs00491029
Type: Neutral
Formula: C12H11Cl3N2S
SMILES:   ClC(Cl)(Cl)Cc1sc(nc1C)Nc1ccccc1
InChI:   InChI=1/C12H11Cl3N2S/c1-8-10(7-12(13,14)15)18-11(16-8)17-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=65.1145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.659 g/mol  logS: -5.38567  SlogP: 5.52769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495267  Sterimol/B1: 2.11458  Sterimol/B2: 3.27312  Sterimol/B3: 3.79703
  Sterimol/B4: 6.33273  Sterimol/L: 15.3711 
 
 Surface and Volume Properties
  Accessible surface: 496.684  Positive charged surface: 203.825  Negative charged surface: 292.859  Volume: 263.375
  Hydrophobic surface: 312.024  Hydrophilic surface: 184.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.