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ASINEX-ZINC00190391

 MMsINC code: MMs00088579
Type: Neutral
Formula: C14H12N4O2S2
SMILES:   s1c(-c2nc(sc2)Nc2cc([N+](=O)[O-])ccc2)c(nc1C)C
InChI:   InChI=1/C14H12N4O2S2/c1-8-13(22-9(2)15-8)12-7-21-14(17-12)16-10-4-3-5-11(6-10)18(19)20/h3-7H,1-2H3,(H,16,17)

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Potential Energy
Epot(MMFF94)=92.1242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.408 g/mol  logS: -4.80609  SlogP: 4.53524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0217345  Sterimol/B1: 2.37704  Sterimol/B2: 2.56212  Sterimol/B3: 3.6737
  Sterimol/B4: 6.36703  Sterimol/L: 18.3241 
 
 Surface and Volume Properties
  Accessible surface: 545.718  Positive charged surface: 263.27  Negative charged surface: 282.448  Volume: 282.875
  Hydrophobic surface: 408.948  Hydrophilic surface: 136.77
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.