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PUBCHEM-ZINC06068439

 MMsINC code: MMs03521328
Type: Neutral
Formula: C7H5Cl3OS
SMILES:   Clc1cc(Cl)c(Cl)cc1S(=O)C
InChI:   InChI=1/C7H5Cl3OS/c1-12(11)7-3-5(9)4(8)2-6(7)10/h2-3H,1H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1488 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.541 g/mol  logS: -3.87792  SlogP: 3.3842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0999834  Sterimol/B1: 2.09712  Sterimol/B2: 3.94365  Sterimol/B3: 4.07014
  Sterimol/B4: 5.00601  Sterimol/L: 11.4542 
 
 Surface and Volume Properties
  Accessible surface: 372.723  Positive charged surface: 125.292  Negative charged surface: 247.431  Volume: 180.625
  Hydrophobic surface: 326.381  Hydrophilic surface: 46.342
 
 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.