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AURORAFEINCHEMIE-ZINC03957217

 MMsINC code: MMs00458888
Type: Neutral
Formula: C5H13O2PS
SMILES:   SP(OCC)(=O)C(C)C
InChI:   InChI=1/C5H13O2PS/c1-4-7-8(6,9)5(2)3/h5H,4H2,1-3H3,(H,6,9)/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-1.71843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.197 g/mol  logS: -1.43883  SlogP: 1.484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.161832  Sterimol/B1: 2.84619  Sterimol/B2: 3.06679  Sterimol/B3: 4.41633
  Sterimol/B4: 4.54436  Sterimol/L: 11.2392 
 
 Surface and Volume Properties
  Accessible surface: 355.598  Positive charged surface: 218.854  Negative charged surface: 136.744  Volume: 158.875
  Hydrophobic surface: 217.8  Hydrophilic surface: 137.798
 
 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.