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MAYBRIDGE-ZINC00133019

 MMsINC code: MMs02137716
Type: Neutral
Formula: C8H8O6S
SMILES:   s1c(C(O)=O)c(OC)c(OC)c1C(O)=O
InChI:   InChI=1/C8H8O6S/c1-13-3-4(14-2)6(8(11)12)15-5(3)7(9)10/h1-2H3,(H,9,10)(H,11,12)

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Potential Energy
Epot(MMFF94)=34.3727 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.212 g/mol  logS: -1.38403  SlogP: 1.1617  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11296  Sterimol/B1: 2.19743  Sterimol/B2: 2.39257  Sterimol/B3: 4.05403
  Sterimol/B4: 6.34847  Sterimol/L: 10.6814 
 
 Surface and Volume Properties
  Accessible surface: 400.945  Positive charged surface: 256.315  Negative charged surface: 144.63  Volume: 183.625
  Hydrophobic surface: 210.252  Hydrophilic surface: 190.693
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs02137717
MAYBRIDGE-ZINC00133019