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PUBCHEM-ZINC03611041

 MMsINC code: MMs03021972
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-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.1865 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: 0.0742839  Sterimol/B1: 2.40982  Sterimol/B2: 2.95576  Sterimol/B3: 4.524
  Sterimol/B4: 6.94858  Sterimol/L: 13.457 
 
 Surface and Volume Properties
  Accessible surface: 462.382  Positive charged surface: 173.835  Negative charged surface: 288.546  Volume: 246.875
  Hydrophobic surface: 380.355  Hydrophilic surface: 82.027
 
 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.