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MAYBRIDGE-ZINC00133019

 MMsINC code: MMs02137717
Type: Ionized
Formula: C8H6O6S-2
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)/p-2

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Potential Energy
Epot(MMFF94)=53.4378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.196 g/mol  logS: -1.90493  SlogP: -1.5077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177562  Sterimol/B1: 2.27081  Sterimol/B2: 2.57608  Sterimol/B3: 4.18026
  Sterimol/B4: 6.39873  Sterimol/L: 10.5958 
 
 Surface and Volume Properties
  Accessible surface: 380.786  Positive charged surface: 189.527  Negative charged surface: 191.26  Volume: 176.625
  Hydrophobic surface: 198.327  Hydrophilic surface: 182.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 4  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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Parent related molecule:


MMs02137716
MAYBRIDGE-ZINC00133019