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PUBCHEM-ZINC05998435

 MMsINC code: MMs03482472
Type: Neutral
Formula: C13H10Cl3O2PS
SMILES:   Clc1c(OP(=S)(OC)c2ccccc2)cc(Cl)cc1Cl
InChI:   InChI=1/C13H10Cl3O2PS/c1-17-19(20,10-5-3-2-4-6-10)18-12-8-9(14)7-11(15)13(12)16/h2-8H,1H3/t19-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.9689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.62 g/mol  logS: -6.59347  SlogP: 5.307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135014  Sterimol/B1: 2.33659  Sterimol/B2: 3.32844  Sterimol/B3: 4.07719
  Sterimol/B4: 8.20467  Sterimol/L: 12.4655 
 
 Surface and Volume Properties
  Accessible surface: 519.583  Positive charged surface: 203.269  Negative charged surface: 316.315  Volume: 290.25
  Hydrophobic surface: 463.882  Hydrophilic surface: 55.701
 
 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.