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PUBCHEM-ZINC05784073

 MMsINC code: MMs03384603
Type: Neutral
Formula: C5H13O2PS
SMILES:   SP(OCCCC)(=O)C
InChI:   InChI=1/C5H13O2PS/c1-3-4-5-7-8(2,6)9/h3-5H2,1-2H3,(H,6,9)/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.77736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.197 g/mol  logS: -1.5014  SlogP: 1.4856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721028  Sterimol/B1: 2.61833  Sterimol/B2: 3.54715  Sterimol/B3: 3.82513
  Sterimol/B4: 4.0016  Sterimol/L: 12.4896 
 
 Surface and Volume Properties
  Accessible surface: 377.947  Positive charged surface: 229.108  Negative charged surface: 148.839  Volume: 158.5
  Hydrophobic surface: 237.232  Hydrophilic surface: 140.715
 
 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.