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PUBCHEM-ZINC00334540

 MMsINC code: MMs02657428
Type: Neutral
Formula: C8H5ClO2S2
SMILES:   Clc1c2sc(cc2sc1)C(OC)=O
InChI:   InChI=1/C8H5ClO2S2/c1-11-8(10)6-2-5-7(13-6)4(9)3-12-5/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.4237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.711 g/mol  logS: -3.7768  SlogP: 3.4028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00861743  Sterimol/B1: 2.37408  Sterimol/B2: 2.37504  Sterimol/B3: 4.09033
  Sterimol/B4: 4.33873  Sterimol/L: 12.8739 
 
 Surface and Volume Properties
  Accessible surface: 391.749  Positive charged surface: 163.138  Negative charged surface: 228.611  Volume: 180.5
  Hydrophobic surface: 348.527  Hydrophilic surface: 43.222
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.