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CHEMBRIDGE-ZINC03017777

 MMsINC code: MMs00752031
Type: Neutral
Formula: C14H12Cl2N2OS
SMILES:   Clc1ccc(Cl)cc1Cc1sc(nc1)NC(=O)C1CC1
InChI:   InChI=1/C14H12Cl2N2OS/c15-10-3-4-12(16)9(5-10)6-11-7-17-14(20-11)18-13(19)8-1-2-8/h3-5,7-8H,1-2,6H2,(H,17,18,19)

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Potential Energy
Epot(MMFF94)=49.8904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.235 g/mol  logS: -4.79163  SlogP: 4.38917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957486  Sterimol/B1: 2.34774  Sterimol/B2: 4.60308  Sterimol/B3: 5.27502
  Sterimol/B4: 5.72185  Sterimol/L: 15.7954 
 
 Surface and Volume Properties
  Accessible surface: 538.059  Positive charged surface: 267.978  Negative charged surface: 270.081  Volume: 279.5
  Hydrophobic surface: 428.128  Hydrophilic surface: 109.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.