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PUBCHEM-ZINC01847715

MMsINC code: MMs02824636

Type: Ionized
Formula: C7H6N2O4S-2
SMILES:   S(=O)([O-])(=[NH])c1cc(C(=O)[O-])c(N)cc1
InChI:   InChI=1/C7H8N2O4S/c8-6-2-1-4(14(9,12)13)3-5(6)7(10)11/h1-3H,8H2,(H3,9,10,11,12,13)/p-2

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Potential Energy
Epot(MMFF94)=41.9726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.201 g/mol  logS: -1.58661  SlogP: -1.3961  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577431  Sterimol/B1: 2.71199  Sterimol/B2: 2.80652  Sterimol/B3: 3.35329
  Sterimol/B4: 6.35565  Sterimol/L: 10.6705 
 
 Surface and Volume Properties
  Accessible surface: 359.044  Positive charged surface: 136.609  Negative charged surface: 222.435  Volume: 162.625
  Hydrophobic surface: 123.295  Hydrophilic surface: 235.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 5  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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MMs02824635
PUBCHEM-ZINC01847715