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PUBCHEM-ZINC02036084

 MMsINC code: MMs02861216
Type: Neutral
Formula: C5H13O2PS
SMILES:   S(P(OCC)(=O)CC)C
InChI:   InChI=1/C5H13O2PS/c1-4-7-8(6,5-2)9-3/h4-5H2,1-3H3/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.41969 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.197 g/mol  logS: -1.11504  SlogP: 1.5287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129622  Sterimol/B1: 2.45395  Sterimol/B2: 2.94541  Sterimol/B3: 4.08183
  Sterimol/B4: 5.43381  Sterimol/L: 11.1955 
 
 Surface and Volume Properties
  Accessible surface: 360.973  Positive charged surface: 217.192  Negative charged surface: 143.781  Volume: 160.125
  Hydrophobic surface: 246.318  Hydrophilic surface: 114.655
 
 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.