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PUBCHEM-ZINC02040819

 MMsINC code: MMs02862878
Type: Neutral
Formula: C10H12Cl3O2PS
SMILES:   Clc1cc(Cl)c(Cl)cc1OP(=S)(OCC)CC
InChI:   InChI=1/C10H12Cl3O2PS/c1-3-14-16(17,4-2)15-10-6-8(12)7(11)5-9(10)13/h5-6H,3-4H2,1-2H3/t16-/m0/s1

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Potential Energy
Epot(MMFF94)=43.7606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.603 g/mol  logS: -5.42403  SlogP: 5.3915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0620473  Sterimol/B1: 2.66776  Sterimol/B2: 4.13207  Sterimol/B3: 4.29137
  Sterimol/B4: 5.89028  Sterimol/L: 14.9715 
 
 Surface and Volume Properties
  Accessible surface: 501.652  Positive charged surface: 189.462  Negative charged surface: 312.19  Volume: 264.5
  Hydrophobic surface: 399.492  Hydrophilic surface: 102.16
 
 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.