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PUBCHEM-ZINC02191273

 MMsINC code: MMs02883806
Type: Neutral
Formula: C6H5NO5S
SMILES:   S(O)(=O)(=O)c1cccnc1C(O)=O
InChI:   InChI=1/C6H5NO5S/c8-6(9)5-4(13(10,11)12)2-1-3-7-5/h1-3H,(H,8,9)(H,10,11,12)

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Potential Energy
Epot(MMFF94)=18.3961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.174 g/mol  logS: -0.29913  SlogP: -0.5392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0912036  Sterimol/B1: 2.55687  Sterimol/B2: 3.38333  Sterimol/B3: 3.85215
  Sterimol/B4: 4.89392  Sterimol/L: 9.07185 
 
 Surface and Volume Properties
  Accessible surface: 339.86  Positive charged surface: 165.796  Negative charged surface: 174.064  Volume: 145.25
  Hydrophobic surface: 124.809  Hydrophilic surface: 215.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02883807
PUBCHEM-ZINC02191273