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ACROSORGANICS-ZINC02146730

 MMsINC code: MMs00012935
Type: Neutral
Formula: C6H15O3PS
SMILES:   S(CP(OCC)(OCC)=O)C
InChI:   InChI=1/C6H15O3PS/c1-4-8-10(7,6-11-3)9-5-2/h4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.5774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.223 g/mol  logS: -0.96318  SlogP: 1.5028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109132  Sterimol/B1: 2.47543  Sterimol/B2: 2.83422  Sterimol/B3: 4.08653
  Sterimol/B4: 7.56007  Sterimol/L: 12.0264 
 
 Surface and Volume Properties
  Accessible surface: 404.626  Positive charged surface: 262.941  Negative charged surface: 141.685  Volume: 186.875
  Hydrophobic surface: 283.618  Hydrophilic surface: 121.008
 
 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.