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SIAL-ZINC00389750

 MMsINC code: MMs03911926
Type: Neutral
Formula: C7H2Cl4OS
SMILES:   Clc1cc(Cl)cc(Cl)c1OC(Cl)=S
InChI:   InChI=1/C7H2Cl4OS/c8-3-1-4(9)6(5(10)2-3)12-7(11)13/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.5424 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.97 g/mol  logS: -6.00843  SlogP: 4.5493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731313  Sterimol/B1: 2.53392  Sterimol/B2: 3.55119  Sterimol/B3: 4.14624
  Sterimol/B4: 5.94872  Sterimol/L: 12.3837 
 
 Surface and Volume Properties
  Accessible surface: 396.056  Positive charged surface: 48.8122  Negative charged surface: 347.244  Volume: 193.125
  Hydrophobic surface: 265.214  Hydrophilic surface: 130.842
 
 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.