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NCID-ZINC05732109

 MMsINC code: MMs02491346
Type: Neutral
Formula: C20H26O9S2
SMILES:   S(=O)(=O)(Cc1ccccc1)C(S(=O)(=O)Cc1ccccc1)C(O)C(O)C(O)C(O)CO
InChI:   InChI=1/C20H26O9S2/c21-11-16(22)17(23)18(24)19(25)20(30(26,27)12-14-7-3-1-4-8-14)31(28,29)13-15-9-5-2-6-10-15/h1-10,16-25H,11-13H2/t16-,17-,18-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=122.089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 474.551 g/mol  logS: -2.21671  SlogP: -0.4888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749257  Sterimol/B1: 2.52924  Sterimol/B2: 3.43469  Sterimol/B3: 3.69323
  Sterimol/B4: 13.1854  Sterimol/L: 17.8846 
 
 Surface and Volume Properties
  Accessible surface: 697.192  Positive charged surface: 397.349  Negative charged surface: 299.843  Volume: 404.125
  Hydrophobic surface: 460.52  Hydrophilic surface: 236.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02491347
NCID-ZINC05732109