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ENAMINE-ZINC03223215

 MMsINC code: MMs01314677
Type: Neutral
Formula: C12H8Cl2OS2
SMILES:   Clc1ccc(SCC(=O)c2sc(Cl)cc2)cc1
InChI:   InChI=1/C12H8Cl2OS2/c13-8-1-3-9(4-2-8)16-7-10(15)11-5-6-12(14)17-11/h1-6H,7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9873 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.233 g/mol  logS: -6.09204  SlogP: 5.0299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00438754  Sterimol/B1: 2.37331  Sterimol/B2: 2.37679  Sterimol/B3: 2.77595
  Sterimol/B4: 6.11932  Sterimol/L: 15.9486 
 
 Surface and Volume Properties
  Accessible surface: 490.855  Positive charged surface: 153.522  Negative charged surface: 337.333  Volume: 248.875
  Hydrophobic surface: 423.779  Hydrophilic surface: 67.076
 
 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.