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PUBCHEM-ZINC01848431

 MMsINC code: MMs02824878
Type: Neutral
Formula: C7H7NO5S
SMILES:   S(O)(=O)(=O)c1cc(N)c(cc1)C(O)=O
InChI:   InChI=1/C7H7NO5S/c8-6-3-4(14(11,12)13)1-2-5(6)7(9)10/h1-3H,8H2,(H,9,10)(H,11,12,13)

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Potential Energy
Epot(MMFF94)=31.2263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.201 g/mol  logS: -1.12523  SlogP: -0.352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321892  Sterimol/B1: 2.51465  Sterimol/B2: 2.52109  Sterimol/B3: 3.07535
  Sterimol/B4: 5.68731  Sterimol/L: 11.6872 
 
 Surface and Volume Properties
  Accessible surface: 365.001  Positive charged surface: 179.725  Negative charged surface: 185.276  Volume: 161.75
  Hydrophobic surface: 105.665  Hydrophilic surface: 259.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 5  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


MMs02824879
PUBCHEM-ZINC01848431