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PUBCHEM-ZINC06158862

 MMsINC code: MMs03569948
Type: Neutral
Formula: C17H24O9S
SMILES:   S(CC=C)C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C17H24O9S/c1-6-7-27-17-16(25-12(5)21)15(24-11(4)20)14(23-10(3)19)13(26-17)8-22-9(2)18/h6,13-17H,1,7-8H2,2-5H3/t13-,14+,15-,16-,17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.436 g/mol  logS: -2.91298  SlogP: 0.9887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209051  Sterimol/B1: 2.13772  Sterimol/B2: 4.27949  Sterimol/B3: 5.09296
  Sterimol/B4: 11.2006  Sterimol/L: 14.9983 
 
 Surface and Volume Properties
  Accessible surface: 685.319  Positive charged surface: 404.891  Negative charged surface: 280.428  Volume: 362.25
  Hydrophobic surface: 475.466  Hydrophilic surface: 209.853
 
 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.