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PUBCHEM-ZINC06300564

 MMsINC code: MMs03665024
Type: Neutral
Formula: C8H7Cl3S2
SMILES:   ClC(Cl)(Cl)SSc1ccc(cc1)C
InChI:   InChI=1/C8H7Cl3S2/c1-6-2-4-7(5-3-6)12-13-8(9,10)11/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.635 g/mol  logS: -6.44772  SlogP: 5.48292  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0628966  Sterimol/B1: 3.14717  Sterimol/B2: 3.1557  Sterimol/B3: 3.64075
  Sterimol/B4: 5.14762  Sterimol/L: 12.4816 
 
 Surface and Volume Properties
  Accessible surface: 419.258  Positive charged surface: 117.351  Negative charged surface: 301.908  Volume: 211.375
  Hydrophobic surface: 232.049  Hydrophilic surface: 187.209
 
 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.