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PUBCHEM-ZINC00480811

 MMsINC code: MMs02689795
Type: Neutral
Formula: C12H7ClS
SMILES:   Clc1c2sc3c(c2ccc1)cccc3
InChI:   InChI=1/C12H7ClS/c13-10-6-3-5-9-8-4-1-2-7-11(8)14-12(9)10/h1-7H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.707 g/mol  logS: -5.46628  SlogP: 4.7079  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.83911e-08  Sterimol/B1: 2.18374  Sterimol/B2: 2.18626  Sterimol/B3: 2.76586
  Sterimol/B4: 5.86614  Sterimol/L: 12.1065 
 
 Surface and Volume Properties
  Accessible surface: 390.381  Positive charged surface: 149.328  Negative charged surface: 229.406  Volume: 197.75
  Hydrophobic surface: 390.381  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.