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ASINEX-ZINC00514023

 MMsINC code: MMs00137716
Type: Neutral
Formula: C15H10Cl2N2OS
SMILES:   Clc1cc(Cl)ccc1C(=O)Nc1sc2c(CCC2)c1C#N
InChI:   InChI=1/C15H10Cl2N2OS/c16-8-4-5-10(12(17)6-8)14(20)19-15-11(7-18)9-2-1-3-13(9)21-15/h4-6H,1-3H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=91.9147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.23 g/mol  logS: -5.71298  SlogP: 4.66752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105139  Sterimol/B1: 2.63724  Sterimol/B2: 2.85949  Sterimol/B3: 4.23864
  Sterimol/B4: 6.33394  Sterimol/L: 17.2196 
 
 Surface and Volume Properties
  Accessible surface: 532.855  Positive charged surface: 246.906  Negative charged surface: 285.948  Volume: 280.875
  Hydrophobic surface: 443.715  Hydrophilic surface: 89.14
 
 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.