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PUBCHEM-ZINC06019856

 MMsINC code: MMs03495051
Type: Neutral
Formula: C7H5Cl3S
SMILES:   Clc1c(SC)cc(Cl)cc1Cl
InChI:   InChI=1/C7H5Cl3S/c1-11-6-3-4(8)2-5(9)7(6)10/h2-3H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.542 g/mol  logS: -4.60915  SlogP: 4.3687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0192864  Sterimol/B1: 2.37487  Sterimol/B2: 2.37512  Sterimol/B3: 4.97616
  Sterimol/B4: 5.35479  Sterimol/L: 11.184 
 
 Surface and Volume Properties
  Accessible surface: 370.191  Positive charged surface: 98.737  Negative charged surface: 271.454  Volume: 175.125
  Hydrophobic surface: 335.02  Hydrophilic surface: 35.171
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.