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PUBCHEM-ZINC05714408

 MMsINC code: MMs03356268
Type: Ionized
Formula: C10H9N2O6S-
SMILES:   S(=O)(CC(=O)Nc1cc([N+](=O)[O-])ccc1)CC(=O)[O-]
InChI:   InChI=1/C10H10N2O6S/c13-9(5-19(18)6-10(14)15)11-7-2-1-3-8(4-7)12(16)17/h1-4H,5-6H2,(H,11,13)(H,14,15)/p-1/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=32.9453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.256 g/mol  logS: -2.89414  SlogP: -0.9681  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0173026  Sterimol/B1: 2.61444  Sterimol/B2: 2.80451  Sterimol/B3: 2.96767
  Sterimol/B4: 6.52662  Sterimol/L: 15.1624 
 
 Surface and Volume Properties
  Accessible surface: 461.624  Positive charged surface: 196.532  Negative charged surface: 265.093  Volume: 224.125
  Hydrophobic surface: 232.389  Hydrophilic surface: 229.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:


MMs03356267
PUBCHEM-ZINC05714408