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IFLAB-ZINC04063233

 MMsINC code: MMs02011568
Type: Neutral
Formula: C17H12N4O3S
SMILES:   s1cc(nc1NC(=O)\C=C\c1ccc([N+](=O)[O-])cc1)-c1ccncc1
InChI:   InChI=1/C17H12N4O3S/c22-16(6-3-12-1-4-14(5-2-12)21(23)24)20-17-19-15(11-25-17)13-7-9-18-10-8-13/h1-11H,(H,19,20,22)/b6-3+

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Potential Energy
Epot(MMFF94)=82.2785 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.374 g/mol  logS: -5.25933  SlogP: 3.7652  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.65918e-07  Sterimol/B1: 2.17727  Sterimol/B2: 2.19273  Sterimol/B3: 3.07986
  Sterimol/B4: 6.03614  Sterimol/L: 21.1887 
 
 Surface and Volume Properties
  Accessible surface: 591.092  Positive charged surface: 292.189  Negative charged surface: 298.903  Volume: 308.75
  Hydrophobic surface: 425.432  Hydrophilic surface: 165.66
 
 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.