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PUBCHEM-ZINC05862669

 MMsINC code: MMs03422557
Type: Neutral
Formula: C10H15O3PS
SMILES:   S(P(Oc1ccccc1)(OCC)=O)CC
InChI:   InChI=1/C10H15O3PS/c1-3-12-14(11,15-4-2)13-10-8-6-5-7-9-10/h5-9H,3-4H2,1-2H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.67 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.267 g/mol  logS: -3.07168  SlogP: 2.8929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.186509  Sterimol/B1: 2.36789  Sterimol/B2: 3.37772  Sterimol/B3: 4.55728
  Sterimol/B4: 8.21828  Sterimol/L: 12.3862 
 
 Surface and Volume Properties
  Accessible surface: 460.685  Positive charged surface: 276.492  Negative charged surface: 184.193  Volume: 226.375
  Hydrophobic surface: 352.645  Hydrophilic surface: 108.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.