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PUBCHEM-ZINC05221244

 MMsINC code: MMs03225009
Type: Neutral
Formula: C18H28O11S2
SMILES:   S(CCS(=O)(=O)CC)C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C18H28O11S2/c1-6-31(23,24)8-7-30-18-17(28-13(5)22)16(27-12(4)21)15(26-11(3)20)14(29-18)9-25-10(2)19/h14-18H,6-9H2,1-5H3/t14-,15+,16+,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=65.6411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 484.543 g/mol  logS: -2.85513  SlogP: 0.2374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110537  Sterimol/B1: 4.16582  Sterimol/B2: 4.99579  Sterimol/B3: 5.23046
  Sterimol/B4: 8.73551  Sterimol/L: 17.2077 
 
 Surface and Volume Properties
  Accessible surface: 758.791  Positive charged surface: 453.076  Negative charged surface: 305.715  Volume: 414.375
  Hydrophobic surface: 530.501  Hydrophilic surface: 228.29
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.