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PUBCHEM-ZINC05167462

 MMsINC code: MMs03219701
Type: Ionized
Formula: C11H11N2O5S-
SMILES:   S(CC(NC(=O)C)C(=O)[O-])c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H12N2O5S/c1-7(14)12-8(11(15)16)6-19-10-5-3-2-4-9(10)13(17)18/h2-5,8H,6H2,1H3,(H,12,14)(H,15,16)/p-1/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=57.4644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.284 g/mol  logS: -3.63273  SlogP: -0.0585  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0796946  Sterimol/B1: 3.30618  Sterimol/B2: 3.61393  Sterimol/B3: 3.85832
  Sterimol/B4: 7.37414  Sterimol/L: 13.5278 
 
 Surface and Volume Properties
  Accessible surface: 476.226  Positive charged surface: 210.2  Negative charged surface: 266.026  Volume: 237.625
  Hydrophobic surface: 261.269  Hydrophilic surface: 214.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03219700
PUBCHEM-ZINC05167462