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PUBCHEM-ZINC02187290

 MMsINC code: MMs02883289
Type: Neutral
Formula: C9H6O9S
SMILES:   S(O)(=O)(=O)c1cc(cc(C(O)=O)c1C(O)=O)C(O)=O
InChI:   InChI=1/C9H6O9S/c10-7(11)3-1-4(8(12)13)6(9(14)15)5(2-3)19(16,17)18/h1-2H,(H,10,11)(H,12,13)(H,14,15)(H,16,17,18)

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Potential Energy
Epot(MMFF94)=13.6682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.204 g/mol  logS: -1.34315  SlogP: -0.5378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478948  Sterimol/B1: 2.72374  Sterimol/B2: 3.39475  Sterimol/B3: 5.12264
  Sterimol/B4: 5.51209  Sterimol/L: 11.2368 
 
 Surface and Volume Properties
  Accessible surface: 421.9  Positive charged surface: 194.031  Negative charged surface: 227.869  Volume: 202.625
  Hydrophobic surface: 64.0012  Hydrophilic surface: 357.8988
 
 Pharmacophoric Properties
  Hydrogen bond donors: 9  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02883290
PUBCHEM-ZINC02187290