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PUBCHEM-ZINC05761040

 MMsINC code: MMs03374270
Type: Neutral
Formula: C15H15Cl2O3PS
SMILES:   Clc1ccc(OP(SC(C)C)(Oc2ccc(Cl)cc2)=O)cc1
InChI:   InChI=1/C15H15Cl2O3PS/c1-11(2)22-21(18,19-14-7-3-12(16)4-8-14)20-15-9-5-13(17)6-10-15/h3-11H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.228 g/mol  logS: -6.24234  SlogP: 5.6307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10997  Sterimol/B1: 2.19396  Sterimol/B2: 3.79038  Sterimol/B3: 3.87144
  Sterimol/B4: 10.5341  Sterimol/L: 14.521 
 
 Surface and Volume Properties
  Accessible surface: 583.613  Positive charged surface: 247.591  Negative charged surface: 336.022  Volume: 319.25
  Hydrophobic surface: 493.539  Hydrophilic surface: 90.074
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.