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PUBCHEM-ZINC01848431

 MMsINC code: MMs02824879
Type: Ionized
Formula: C7H5NO5S-2
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)/p-2

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Potential Energy
Epot(MMFF94)=42.0975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.185 g/mol  logS: -1.4572  SlogP: -1.4636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301742  Sterimol/B1: 2.55944  Sterimol/B2: 2.73775  Sterimol/B3: 3.22296
  Sterimol/B4: 5.51111  Sterimol/L: 10.953 
 
 Surface and Volume Properties
  Accessible surface: 350.17  Positive charged surface: 118.236  Negative charged surface: 231.934  Volume: 156.5
  Hydrophobic surface: 105.857  Hydrophilic surface: 244.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs02824878
PUBCHEM-ZINC01848431