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PUBCHEM-ZINC02004890

 MMsINC code: MMs02845483
Type: Neutral
Formula: C7H5Cl3S2
SMILES:   ClC(Cl)(Cl)SSc1ccccc1
InChI:   InChI=1/C7H5Cl3S2/c8-7(9,10)12-11-6-4-2-1-3-5-6/h1-5H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.5611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.608 g/mol  logS: -5.9738  SlogP: 5.1745  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0709276  Sterimol/B1: 3.17126  Sterimol/B2: 3.22145  Sterimol/B3: 3.67507
  Sterimol/B4: 4.71533  Sterimol/L: 11.5564 
 
 Surface and Volume Properties
  Accessible surface: 390.274  Positive charged surface: 90.8152  Negative charged surface: 299.459  Volume: 193.75
  Hydrophobic surface: 201.097  Hydrophilic surface: 189.177
 
 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.