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PUBCHEM-ZINC02834698

 MMsINC code: MMs02933720
Type: Neutral
Formula: C12H8N2O6S2
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)/b8-4-

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Potential Energy
Epot(MMFF94)=92.9857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.336 g/mol  logS: -4.66207  SlogP: 1.5862  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0298828  Sterimol/B1: 2.80441  Sterimol/B2: 3.28088  Sterimol/B3: 3.48197
  Sterimol/B4: 5.93677  Sterimol/L: 16.3161 
 
 Surface and Volume Properties
  Accessible surface: 500.808  Positive charged surface: 198.791  Negative charged surface: 302.017  Volume: 259
  Hydrophobic surface: 161.846  Hydrophilic surface: 338.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02933721
PUBCHEM-ZINC02834698