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PUBCHEM-ZINC05837075

 MMsINC code: MMs03408577
Type: Neutral
Formula: C5H13O3PS
SMILES:   S(P(OCC)(O)=O)CCC
InChI:   InChI=1/C5H13O3PS/c1-3-5-10-9(6,7)8-4-2/h3-5H2,1-2H3,(H,6,7)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-35.8094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.196 g/mol  logS: -1.22619  SlogP: 1.1963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07206  Sterimol/B1: 2.62055  Sterimol/B2: 3.02038  Sterimol/B3: 3.86731
  Sterimol/B4: 4.7698  Sterimol/L: 12.4807 
 
 Surface and Volume Properties
  Accessible surface: 387.696  Positive charged surface: 249.461  Negative charged surface: 138.236  Volume: 164.75
  Hydrophobic surface: 223.65  Hydrophilic surface: 164.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.