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IFLAB-ZINC05251707

 MMsINC code: MMs02083440
Type: Neutral
Formula: C15H12F2N6O2S
SMILES:   S(C(F)F)c1ccc(Nc2nc(nc(c2)C)-n2ncc([N+](=O)[O-])c2)cc1
InChI:   InChI=1/C15H12F2N6O2S/c1-9-6-13(20-10-2-4-12(5-3-10)26-14(16)17)21-15(19-9)22-8-11(7-18-22)23(24)25/h2-8,14H,1H3,(H,19,20,21)

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Potential Energy
Epot(MMFF94)=88.5755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.363 g/mol  logS: -5.18386  SlogP: 4.35712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0385095  Sterimol/B1: 2.41894  Sterimol/B2: 3.03003  Sterimol/B3: 3.41892
  Sterimol/B4: 10.3227  Sterimol/L: 14.4523 
 
 Surface and Volume Properties
  Accessible surface: 584.671  Positive charged surface: 286.688  Negative charged surface: 297.983  Volume: 305.125
  Hydrophobic surface: 322.599  Hydrophilic surface: 262.072
 
 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.