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ENAMINE-ZINC03295420

 MMsINC code: MMs01355580
Type: Neutral
Formula: C13H9N3O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C#N)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C13H9N3O4S/c14-9-10-4-3-5-11(8-10)15-21(19,20)13-7-2-1-6-12(13)16(17)18/h1-8,15H

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Potential Energy
Epot(MMFF94)=63.3145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.298 g/mol  logS: -4.18788  SlogP: 2.26728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.380148  Sterimol/B1: 2.78833  Sterimol/B2: 3.57563  Sterimol/B3: 5.57849
  Sterimol/B4: 6.54687  Sterimol/L: 11.1245 
 
 Surface and Volume Properties
  Accessible surface: 468.822  Positive charged surface: 197.983  Negative charged surface: 270.839  Volume: 248.75
  Hydrophobic surface: 265.603  Hydrophilic surface: 203.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.