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NCID-ZINC00002040

 MMsINC code: MMs02212789
Type: Neutral
Formula: C8H8Cl3O3PS
SMILES:   Clc1cc(Cl)c(Cl)cc1OP(=S)(OC)OC
InChI:   InChI=1/C8H8Cl3O3PS/c1-12-15(16,13-2)14-8-4-6(10)5(9)3-7(8)11/h3-4H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.548 g/mol  logS: -5.02417  SlogP: 4.5429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118921  Sterimol/B1: 2.40594  Sterimol/B2: 2.57171  Sterimol/B3: 5.12005
  Sterimol/B4: 6.29145  Sterimol/L: 13.3432 
 
 Surface and Volume Properties
  Accessible surface: 459.035  Positive charged surface: 196.09  Negative charged surface: 262.946  Volume: 235.5
  Hydrophobic surface: 397.139  Hydrophilic surface: 61.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.