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ENAMINE-ZINC02541394

 MMsINC code: MMs01251741
Type: Neutral
Formula: C13H9ClN2OS
SMILES:   Clc1ncnc2c1sc(c2)-c1ccc(OC)cc1
InChI:   InChI=1/C13H9ClN2OS/c1-17-9-4-2-8(3-5-9)11-6-10-12(18-11)13(14)16-7-15-10/h2-7H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.747 g/mol  logS: -5.24808  SlogP: 4.0203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0041001  Sterimol/B1: 2.37484  Sterimol/B2: 2.37525  Sterimol/B3: 2.94301
  Sterimol/B4: 5.27083  Sterimol/L: 15.4697 
 
 Surface and Volume Properties
  Accessible surface: 472.425  Positive charged surface: 245.048  Negative charged surface: 227.377  Volume: 240
  Hydrophobic surface: 379.875  Hydrophilic surface: 92.55
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.