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PUBCHEM-ZINC02834698

 MMsINC code: MMs02933721
Type: Ionized
Formula: C12H7N2O6S2-
SMILES:   S1\C(=C/c2cccc([N+](=O)[O-])c2O)\C(=O)N(CC(=O)[O-])C1=S
InChI:   InChI=1/C12H8N2O6S2/c15-9(16)5-13-11(18)8(22-12(13)21)4-6-2-1-3-7(10(6)17)14(19)20/h1-4,17H,5H2,(H,15,16)/p-1/b8-4-

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Potential Energy
Epot(MMFF94)=53.5408 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.328 g/mol  logS: -4.92252  SlogP: 0.2515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613348  Sterimol/B1: 2.54494  Sterimol/B2: 3.16596  Sterimol/B3: 4.9355
  Sterimol/B4: 6.20316  Sterimol/L: 16.1687 
 
 Surface and Volume Properties
  Accessible surface: 503.497  Positive charged surface: 177.472  Negative charged surface: 326.025  Volume: 259.125
  Hydrophobic surface: 177.592  Hydrophilic surface: 325.905
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02933720
PUBCHEM-ZINC02834698