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AURORAFEINCHEMIE-ZINC02038654

 MMsINC code: MMs00449321
Type: Neutral
Formula: C5H13O3PS
SMILES:   S(P(OCC)(OCC)=O)C
InChI:   InChI=1/C5H13O3PS/c1-4-7-9(6,10-3)8-5-2/h4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.1134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.196 g/mol  logS: -1.3696  SlogP: 1.4603  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118321  Sterimol/B1: 2.27986  Sterimol/B2: 2.48007  Sterimol/B3: 4.44482
  Sterimol/B4: 6.02921  Sterimol/L: 12.2873 
 
 Surface and Volume Properties
  Accessible surface: 388.783  Positive charged surface: 236.902  Negative charged surface: 151.881  Volume: 166.625
  Hydrophobic surface: 258.806  Hydrophilic surface: 129.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.