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ASINEX-ZINC00097779

 MMsINC code: MMs00074318
Type: Neutral
Formula: C12H7ClN2S
SMILES:   Clc1ncnc2sc(cc12)-c1ccccc1
InChI:   InChI=1/C12H7ClN2S/c13-11-9-6-10(8-4-2-1-3-5-8)16-12(9)15-7-14-11/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.7303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.721 g/mol  logS: -5.9934  SlogP: 4.0117  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.41324e-07  Sterimol/B1: 2.1809  Sterimol/B2: 2.1891  Sterimol/B3: 4.09648
  Sterimol/B4: 4.85597  Sterimol/L: 13.9716 
 
 Surface and Volume Properties
  Accessible surface: 427.088  Positive charged surface: 174.561  Negative charged surface: 246.386  Volume: 214.625
  Hydrophobic surface: 341.076  Hydrophilic surface: 86.012
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.