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PUBCHEM-ZINC00258054

 MMsINC code: MMs02646860
Type: Neutral
Formula: C7H8N2O4S
SMILES:   S(=O)(=O)(N)c1ccc(cc1[N+](=O)[O-])C
InChI:   InChI=1/C7H8N2O4S/c1-5-2-3-7(14(8,12)13)6(4-5)9(10)11/h2-4H,1H3,(H2,8,12,13)

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Potential Energy
Epot(MMFF94)=15.6345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.217 g/mol  logS: -2.87564  SlogP: 0.55062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0776334  Sterimol/B1: 2.83804  Sterimol/B2: 3.53628  Sterimol/B3: 4.20538
  Sterimol/B4: 4.6346  Sterimol/L: 10.8454 
 
 Surface and Volume Properties
  Accessible surface: 365.516  Positive charged surface: 164.588  Negative charged surface: 200.928  Volume: 167.5
  Hydrophobic surface: 183.258  Hydrophilic surface: 182.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs02646861
PUBCHEM-ZINC00258054