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IFLAB-ZINC00074848

 MMsINC code: MMs01973027
Type: Neutral
Formula: C13H9N3O4S
SMILES:   S(=O)(=O)(Nc1cc([N+](=O)[O-])ccc1)c1ccccc1C#N
InChI:   InChI=1/C13H9N3O4S/c14-9-10-4-1-2-7-13(10)21(19,20)15-11-5-3-6-12(8-11)16(17)18/h1-8,15H

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Potential Energy
Epot(MMFF94)=47.1431 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: 0.363064  Sterimol/B1: 2.65809  Sterimol/B2: 3.88736  Sterimol/B3: 5.42804
  Sterimol/B4: 6.49393  Sterimol/L: 11.4927 
 
 Surface and Volume Properties
  Accessible surface: 473.662  Positive charged surface: 188.202  Negative charged surface: 285.46  Volume: 249.875
  Hydrophobic surface: 265.623  Hydrophilic surface: 208.039
 
 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.