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ASINEX-ZINC00899744

 MMsINC code: MMs00212237
Type: Neutral
Formula: C13H9Cl2N5OS
SMILES:   Clc1ccc(Cl)cc1NC(=O)CSc1nc(N)c(cn1)C#N
InChI:   InChI=1/C13H9Cl2N5OS/c14-8-1-2-9(15)10(3-8)19-11(21)6-22-13-18-5-7(4-16)12(17)20-13/h1-3,5H,6H2,(H,19,21)(H2,17,18,20)

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Potential Energy
Epot(MMFF94)=49.0241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.221 g/mol  logS: -5.75896  SlogP: 2.96808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00796159  Sterimol/B1: 2.73305  Sterimol/B2: 2.73458  Sterimol/B3: 4.60301
  Sterimol/B4: 5.37118  Sterimol/L: 18.2697 
 
 Surface and Volume Properties
  Accessible surface: 567.719  Positive charged surface: 263.568  Negative charged surface: 304.15  Volume: 286.625
  Hydrophobic surface: 325.913  Hydrophilic surface: 241.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.