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NCID-ZINC05328649

 MMsINC code: MMs02451651
Type: Neutral
Formula: C12H7Cl4O2PS2
SMILES:   Clc1cc(Cl)ccc1OP(S)(=S)Oc1ccc(Cl)cc1Cl
InChI:   InChI=1/C12H7Cl4O2PS2/c13-7-1-3-11(9(15)5-7)17-19(20,21)18-12-4-2-8(14)6-10(12)16/h1-6H,(H,20,21)

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Potential Energy
Epot(MMFF94)=67.869 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.104 g/mol  logS: -8.30636  SlogP: 6.9123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704958  Sterimol/B1: 2.72238  Sterimol/B2: 2.97561  Sterimol/B3: 4.8036
  Sterimol/B4: 5.41635  Sterimol/L: 16.89 
 
 Surface and Volume Properties
  Accessible surface: 548.925  Positive charged surface: 130.854  Negative charged surface: 418.072  Volume: 305.875
  Hydrophobic surface: 462.575  Hydrophilic surface: 86.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.