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PUBCHEM-ZINC05431981

 MMsINC code: MMs03268258
Type: Neutral
Formula: C15H22O9S
SMILES:   SCC1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C15H22O9S/c1-7(16)20-5-11-13(21-8(2)17)15(23-10(4)19)14(22-9(3)18)12(6-25)24-11/h11-15,25H,5-6H2,1-4H3/t11-,12-,13+,14+,15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.398 g/mol  logS: -2.5326  SlogP: 0.0418  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.261855  Sterimol/B1: 4.17404  Sterimol/B2: 5.18  Sterimol/B3: 5.63192
  Sterimol/B4: 7.77057  Sterimol/L: 13.8192 
 
 Surface and Volume Properties
  Accessible surface: 633.013  Positive charged surface: 373.481  Negative charged surface: 259.532  Volume: 328.625
  Hydrophobic surface: 445.475  Hydrophilic surface: 187.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.