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APOLLO-ZINC02570249

 MMsINC code: MMs00054494
Type: Neutral
Formula: C12H6Cl4S2
SMILES:   Clc1c(SSc2cccc(Cl)c2Cl)cccc1Cl
InChI:   InChI=1/C12H6Cl4S2/c13-7-3-1-5-9(11(7)15)17-18-10-6-2-4-8(14)12(10)16/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.124 g/mol  logS: -8.2711  SlogP: 7.0996  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146206  Sterimol/B1: 2.55936  Sterimol/B2: 2.81815  Sterimol/B3: 5.14326
  Sterimol/B4: 5.81167  Sterimol/L: 14.6634 
 
 Surface and Volume Properties
  Accessible surface: 498.862  Positive charged surface: 121.422  Negative charged surface: 377.44  Volume: 269.125
  Hydrophobic surface: 498.862  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.