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PUBCHEM-ZINC03611039

 MMsINC code: MMs03021971
Type: Neutral
Formula: C9H10Cl3O2PS
SMILES:   Clc1cc(Cl)c(Cl)cc1OP(=S)(OC)CC
InChI:   InChI=1/C9H10Cl3O2PS/c1-3-15(16,13-2)14-9-5-7(11)6(10)4-8(9)12/h4-5H,3H2,1-2H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=59.1005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.576 g/mol  logS: -5.09682  SlogP: 5.0014  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07295  Sterimol/B1: 2.4646  Sterimol/B2: 3.11378  Sterimol/B3: 3.28882
  Sterimol/B4: 6.90803  Sterimol/L: 13.4281 
 
 Surface and Volume Properties
  Accessible surface: 457.257  Positive charged surface: 182.818  Negative charged surface: 274.439  Volume: 245.125
  Hydrophobic surface: 379.313  Hydrophilic surface: 77.944
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.