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KEYORGANICS-ZINC03131322

 MMsINC code: MMs02113231
Type: Neutral
Formula: C14H9ClS
SMILES:   Clc1cc2scc(c2cc1)-c1ccccc1
InChI:   InChI=1/C14H9ClS/c15-11-6-7-12-13(9-16-14(12)8-11)10-4-2-1-3-5-10/h1-9H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.1862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.745 g/mol  logS: -6.04598  SlogP: 5.2217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0557312  Sterimol/B1: 2.77369  Sterimol/B2: 2.98842  Sterimol/B3: 3.30177
  Sterimol/B4: 5.72824  Sterimol/L: 13.7226 
 
 Surface and Volume Properties
  Accessible surface: 438.184  Positive charged surface: 168.785  Negative charged surface: 265.069  Volume: 225.125
  Hydrophobic surface: 438.184  Hydrophilic surface: 0
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.