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PUBCHEM-ZINC05650918

 MMsINC code: MMs03337211
Type: Neutral
Formula: C10H13Cl2O2PS
SMILES:   Clc1ccc(Cl)cc1OP(=S)(OCC)CC
InChI:   InChI=1/C10H13Cl2O2PS/c1-3-13-15(16,4-2)14-10-7-8(11)5-6-9(10)12/h5-7H,3-4H2,1-2H3/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.3741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.158 g/mol  logS: -4.68974  SlogP: 4.7381  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0694751  Sterimol/B1: 2.67946  Sterimol/B2: 4.16594  Sterimol/B3: 4.17802
  Sterimol/B4: 5.98158  Sterimol/L: 13.6595 
 
 Surface and Volume Properties
  Accessible surface: 474.009  Positive charged surface: 214.634  Negative charged surface: 259.375  Volume: 248.5
  Hydrophobic surface: 374.862  Hydrophilic surface: 99.147
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.