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PUBCHEM-ZINC05463344

 MMsINC code: MMs03276995
Type: Neutral
Formula: C5H12O4P2S
SMILES:   S=P(OCC)(OP1OCCO1)C
InChI:   InChI=1/C5H12O4P2S/c1-3-8-11(2,12)9-10-6-4-5-7-10/h3-5H2,1-2H3/t11-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.161 g/mol  logS: -1.62295  SlogP: 2.2525  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0817548  Sterimol/B1: 2.38785  Sterimol/B2: 2.59769  Sterimol/B3: 5.02766
  Sterimol/B4: 5.04285  Sterimol/L: 12.8927 
 
 Surface and Volume Properties
  Accessible surface: 413.725  Positive charged surface: 282.744  Negative charged surface: 130.981  Volume: 186
  Hydrophobic surface: 252.422  Hydrophilic surface: 161.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.