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PUBCHEM-ZINC05859918

 MMsINC code: MMs03421595
Type: Neutral
Formula: C6H15O2PS2
SMILES:   S(P(SCC)(OCC)=O)CC
InChI:   InChI=1/C6H15O2PS2/c1-4-8-9(7,10-5-2)11-6-3/h4-6H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.3989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.29 g/mol  logS: -2.54605  SlogP: 2.567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0939691  Sterimol/B1: 2.26941  Sterimol/B2: 2.29805  Sterimol/B3: 4.12526
  Sterimol/B4: 6.9781  Sterimol/L: 11.4836 
 
 Surface and Volume Properties
  Accessible surface: 404.78  Positive charged surface: 246.054  Negative charged surface: 158.725  Volume: 195.875
  Hydrophobic surface: 245.215  Hydrophilic surface: 159.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.