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PUBCHEM-ZINC00097337

 MMsINC code: MMs02632578
Type: Neutral
Formula: C12H9N3O5S
SMILES:   S(=O)(=O)(NC(=O)c1ncccc1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H9N3O5S/c16-12(9-5-3-4-8-13-9)14-21(19,20)11-7-2-1-6-10(11)15(17)18/h1-8H,(H,14,16)

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Potential Energy
Epot(MMFF94)=36.9971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.286 g/mol  logS: -3.26297  SlogP: 1.1085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143212  Sterimol/B1: 2.72138  Sterimol/B2: 3.05722  Sterimol/B3: 5.78955
  Sterimol/B4: 5.91692  Sterimol/L: 13.4838 
 
 Surface and Volume Properties
  Accessible surface: 474.9  Positive charged surface: 221.779  Negative charged surface: 253.122  Volume: 241.125
  Hydrophobic surface: 312.476  Hydrophilic surface: 162.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: no related molecules available.