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ASINEX-ZINC02597363

 MMsINC code: MMs00275623
Type: Neutral
Formula: C16H12Cl3N3S
SMILES:   Clc1cccc(Cl)c1CSc1nnc(n1C)-c1ccc(Cl)cc1
InChI:   InChI=1/C16H12Cl3N3S/c1-22-15(10-5-7-11(17)8-6-10)20-21-16(22)23-9-12-13(18)3-2-4-14(12)19/h2-8H,9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.9474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.718 g/mol  logS: -8.15696  SlogP: 6.3602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.044646  Sterimol/B1: 2.13429  Sterimol/B2: 3.8531  Sterimol/B3: 5.34816
  Sterimol/B4: 5.75999  Sterimol/L: 19.4016 
 
 Surface and Volume Properties
  Accessible surface: 585.352  Positive charged surface: 237.281  Negative charged surface: 348.071  Volume: 320.5
  Hydrophobic surface: 520.829  Hydrophilic surface: 64.523
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.