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PUBCHEM-ZINC06068442

 MMsINC code: MMs03521331
Type: Neutral
Formula: C7H5Cl3OS
SMILES:   Clc1c(S(=O)C)cc(Cl)cc1Cl
InChI:   InChI=1/C7H5Cl3OS/c1-12(11)6-3-4(8)2-5(9)7(6)10/h2-3H,1H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7032 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: 0.103446  Sterimol/B1: 2.05385  Sterimol/B2: 3.96814  Sterimol/B3: 4.24889
  Sterimol/B4: 5.19203  Sterimol/L: 10.2891 
 
 Surface and Volume Properties
  Accessible surface: 373.112  Positive charged surface: 125.23  Negative charged surface: 247.882  Volume: 179.125
  Hydrophobic surface: 326.77  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.