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CHEMBRIDGE-ZINC00433652

 MMsINC code: MMs00613568
Type: Neutral
Formula: C14H10Cl2N2OS
SMILES:   Clc1ccc(Cl)cc1C(=O)Nc1sc(C)c(C)c1C#N
InChI:   InChI=1/C14H10Cl2N2OS/c1-7-8(2)20-14(11(7)6-17)18-13(19)10-5-9(15)3-4-12(10)16/h3-5H,1-2H3,(H,18,19)

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Potential Energy
Epot(MMFF94)=72.6748 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.219 g/mol  logS: -5.61325  SlogP: 4.79572  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0071608  Sterimol/B1: 2.51251  Sterimol/B2: 2.5174  Sterimol/B3: 4.23095
  Sterimol/B4: 6.34477  Sterimol/L: 14.8126 
 
 Surface and Volume Properties
  Accessible surface: 524.139  Positive charged surface: 209.505  Negative charged surface: 314.634  Volume: 276.375
  Hydrophobic surface: 433.338  Hydrophilic surface: 90.801
 
 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.