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PUBCHEM-ZINC05860147

 MMsINC code: MMs03421684
Type: Neutral
Formula: C10H14ClO3PS
SMILES:   Clc1ccc(OP(=S)(OCC)OCC)cc1
InChI:   InChI=1/C10H14ClO3PS/c1-3-12-15(16,13-4-2)14-10-7-5-9(11)6-8-10/h5-8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.7636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.712 g/mol  logS: -4.21001  SlogP: 4.0163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078031  Sterimol/B1: 2.12671  Sterimol/B2: 3.35032  Sterimol/B3: 3.78999
  Sterimol/B4: 7.72324  Sterimol/L: 14.7501 
 
 Surface and Volume Properties
  Accessible surface: 490.262  Positive charged surface: 259.032  Negative charged surface: 231.231  Volume: 241.25
  Hydrophobic surface: 378.512  Hydrophilic surface: 111.75
 
 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.