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ASINEX-ZINC00060004

 MMsINC code: MMs00066799
Type: Neutral
Formula: C15H11ClN2OS
SMILES:   Clc1ccccc1C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C15H11ClN2OS/c16-12-6-2-1-4-10(12)14(19)18-15-11(8-17)9-5-3-7-13(9)20-15/h1-2,4,6H,3,5,7H2,(H,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.785 g/mol  logS: -4.97869  SlogP: 4.01412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0107076  Sterimol/B1: 2.64271  Sterimol/B2: 2.85504  Sterimol/B3: 4.22246
  Sterimol/B4: 6.3367  Sterimol/L: 16.016 
 
 Surface and Volume Properties
  Accessible surface: 511.11  Positive charged surface: 265.646  Negative charged surface: 245.464  Volume: 265.75
  Hydrophobic surface: 419.254  Hydrophilic surface: 91.856
 
 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.