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NCID-ZINC01737035

 MMsINC code: MMs02358183
Type: Neutral
Formula: C12H6Cl4S2
SMILES:   Clc1cc(Cl)ccc1SSc1ccc(Cl)cc1Cl
InChI:   InChI=1/C12H6Cl4S2/c13-7-1-3-11(9(15)5-7)17-18-12-4-2-8(14)6-10(12)16/h1-6H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.4273 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: 0.164761  Sterimol/B1: 3.06069  Sterimol/B2: 3.59041  Sterimol/B3: 5.14259
  Sterimol/B4: 5.85004  Sterimol/L: 13.3798 
 
 Surface and Volume Properties
  Accessible surface: 508.83  Positive charged surface: 110.66  Negative charged surface: 398.17  Volume: 267
  Hydrophobic surface: 508.83  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.