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ACROSORGANICS-ZINC02539631

 MMsINC code: MMs00014112
Type: Neutral
Formula: C8H6O7S
SMILES:   S(O)(=O)(=O)c1cc(cc(c1)C(O)=O)C(O)=O
InChI:   InChI=1/C8H6O7S/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)

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Potential Energy
Epot(MMFF94)=16.6421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.195 g/mol  logS: -1.37375  SlogP: -0.236  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351248  Sterimol/B1: 2.69386  Sterimol/B2: 2.88564  Sterimol/B3: 5.28227
  Sterimol/B4: 5.28333  Sterimol/L: 10.5148 
 
 Surface and Volume Properties
  Accessible surface: 392.553  Positive charged surface: 171.649  Negative charged surface: 220.904  Volume: 176.375
  Hydrophobic surface: 82.867  Hydrophilic surface: 309.686
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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


MMs00014113
ACROSORGANICS-ZINC02539631