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PUBCHEM-ZINC05998526

 MMsINC code: MMs03482546
Type: Neutral
Formula: C13H9Cl4O2PS
SMILES:   Clc1c(OP(=S)(OC)c2ccccc2)c(Cl)c(Cl)cc1Cl
InChI:   InChI=1/C13H9Cl4O2PS/c1-18-20(21,8-5-3-2-4-6-8)19-13-11(16)9(14)7-10(15)12(13)17/h2-7H,1H3/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.065 g/mol  logS: -7.32776  SlogP: 5.9604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111157  Sterimol/B1: 2.49164  Sterimol/B2: 3.89037  Sterimol/B3: 3.89068
  Sterimol/B4: 8.15621  Sterimol/L: 14.3619 
 
 Surface and Volume Properties
  Accessible surface: 541.366  Positive charged surface: 201.168  Negative charged surface: 340.197  Volume: 306
  Hydrophobic surface: 502.946  Hydrophilic surface: 38.42
 
 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.