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PUBCHEM-ZINC05861772

 MMsINC code: MMs03422197
Type: Neutral
Formula: C4H11O3PS
SMILES:   S(P(OCC)(O)=O)CC
InChI:   InChI=1/C4H11O3PS/c1-3-7-8(5,6)9-4-2/h3-4H2,1-2H3,(H,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-35.7291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.169 g/mol  logS: -1.02442  SlogP: 0.8062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076936  Sterimol/B1: 2.54297  Sterimol/B2: 3.41962  Sterimol/B3: 3.51581
  Sterimol/B4: 4.16195  Sterimol/L: 11.9548 
 
 Surface and Volume Properties
  Accessible surface: 351.741  Positive charged surface: 219.108  Negative charged surface: 132.633  Volume: 147.25
  Hydrophobic surface: 191.299  Hydrophilic surface: 160.442
 
 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.