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NCID-ZINC04722923

 MMsINC code: MMs02397909
Type: Neutral
Formula: C11H6Cl2OS2
SMILES:   Clc1sc(cc1)C(=O)\C=C\c1sc(Cl)cc1
InChI:   InChI=1/C11H6Cl2OS2/c12-10-5-2-7(15-10)1-3-8(14)9-4-6-11(13)16-9/h1-6H/b3-1+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.4848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.206 g/mol  logS: -5.66795  SlogP: 5.0125  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.27413e-07  Sterimol/B1: 2.18793  Sterimol/B2: 2.18996  Sterimol/B3: 3.12896
  Sterimol/B4: 5.61411  Sterimol/L: 14.8794 
 
 Surface and Volume Properties
  Accessible surface: 469.257  Positive charged surface: 118.276  Negative charged surface: 350.98  Volume: 229.375
  Hydrophobic surface: 432.289  Hydrophilic surface: 36.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.