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PUBCHEM-ZINC05785265

 MMsINC code: MMs03385192
Type: Neutral
Formula: C4H11O2PS
SMILES:   SP(OCCC)(=O)C
InChI:   InChI=1/C4H11O2PS/c1-3-4-6-7(2,5)8/h3-4H2,1-2H3,(H,5,8)/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-4.81075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.17 g/mol  logS: -0.98618  SlogP: 1.0955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896194  Sterimol/B1: 3.03208  Sterimol/B2: 3.20457  Sterimol/B3: 3.51698
  Sterimol/B4: 4.24617  Sterimol/L: 11.3425 
 
 Surface and Volume Properties
  Accessible surface: 347.359  Positive charged surface: 202.506  Negative charged surface: 144.853  Volume: 141.375
  Hydrophobic surface: 207.286  Hydrophilic surface: 140.073
 
 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.