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PUBCHEM-ZINC01847774

 MMsINC code: MMs02824667
Type: Neutral
Formula: C6H7NO7S2
SMILES:   S(O)(=O)(=O)c1cc(S(O)(=O)=O)cc(N)c1O
InChI:   InChI=1/C6H7NO7S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,8H,7H2,(H,9,10,11)(H,12,13,14)

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Potential Energy
Epot(MMFF94)=23.7697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.254 g/mol  logS: -0.84395  SlogP: -1.6636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710088  Sterimol/B1: 2.52057  Sterimol/B2: 3.4981  Sterimol/B3: 3.94655
  Sterimol/B4: 5.79253  Sterimol/L: 10.9214 
 
 Surface and Volume Properties
  Accessible surface: 399.935  Positive charged surface: 175.01  Negative charged surface: 224.925  Volume: 179.5
  Hydrophobic surface: 70.0419  Hydrophilic surface: 329.8931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  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


MMs02824668
PUBCHEM-ZINC01847774