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PUBCHEM-ZINC03635154

 MMsINC code: MMs03029336
Type: Neutral
Formula: C10H14ClO3PS
SMILES:   Clc1ccccc1OP(=S)(OCC)OCC
InChI:   InChI=1/C10H14ClO3PS/c1-3-12-15(16,13-4-2)14-10-8-6-5-7-9(10)11/h5-8H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0907 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: 0.128894  Sterimol/B1: 2.27947  Sterimol/B2: 4.01959  Sterimol/B3: 4.83007
  Sterimol/B4: 7.78293  Sterimol/L: 13.1022 
 
 Surface and Volume Properties
  Accessible surface: 486.095  Positive charged surface: 277.302  Negative charged surface: 208.792  Volume: 242
  Hydrophobic surface: 390.947  Hydrophilic surface: 95.148
 
 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.