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NCID-ZINC01764786

 MMsINC code: MMs02369179
Type: Neutral
Formula: C7H7NO5S
SMILES:   S(O)(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H7NO5S/c9-8(10)7-3-1-6(2-4-7)5-14(11,12)13/h1-4H,5H2,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=43.2785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.201 g/mol  logS: -2.16922  SlogP: 0.6833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0789927  Sterimol/B1: 2.41986  Sterimol/B2: 2.55831  Sterimol/B3: 3.5362
  Sterimol/B4: 4.81473  Sterimol/L: 12.3829 
 
 Surface and Volume Properties
  Accessible surface: 371.392  Positive charged surface: 150.029  Negative charged surface: 221.363  Volume: 163.25
  Hydrophobic surface: 170.829  Hydrophilic surface: 200.563
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02369180
NCID-ZINC01764786