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PUBCHEM-ZINC05221228

 MMsINC code: MMs03225007
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)=82.4782 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: 0.170591  Sterimol/B1: 4.74578  Sterimol/B2: 5.3702  Sterimol/B3: 5.46978
  Sterimol/B4: 8.22228  Sterimol/L: 18.5728 
 
 Surface and Volume Properties
  Accessible surface: 755.847  Positive charged surface: 457.664  Negative charged surface: 298.184  Volume: 410.125
  Hydrophobic surface: 529.105  Hydrophilic surface: 226.742
 
 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.