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PUBCHEM-ZINC05855381

 MMsINC code: MMs03419314
Type: Neutral
Formula: C11H23O4PS2
SMILES:   S(P(=S)(OC(C)C)OC(C)C)CCC(OCC)=O
InChI:   InChI=1/C11H23O4PS2/c1-6-13-11(12)7-8-18-16(17,14-9(2)3)15-10(4)5/h9-10H,6-8H2,1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.2398 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.407 g/mol  logS: -3.8946  SlogP: 3.7473  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13121  Sterimol/B1: 2.50381  Sterimol/B2: 2.87723  Sterimol/B3: 5.2485
  Sterimol/B4: 7.48491  Sterimol/L: 15.5189 
 
 Surface and Volume Properties
  Accessible surface: 564.163  Positive charged surface: 355.167  Negative charged surface: 208.995  Volume: 292.25
  Hydrophobic surface: 347.485  Hydrophilic surface: 216.678
 
 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.