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ENAMINE-ZINC03452619

 MMsINC code: MMs01451719
Type: Neutral
Formula: C17H15FN4OS
SMILES:   S(CC(=O)Nc1cc(F)c(cc1)C)c1nncn1-c1ccccc1
InChI:   InChI=1/C17H15FN4OS/c1-12-7-8-13(9-15(12)18)20-16(23)10-24-17-21-19-11-22(17)14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=90.3404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.398 g/mol  logS: -5.77627  SlogP: 3.44562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244373  Sterimol/B1: 3.11858  Sterimol/B2: 3.15981  Sterimol/B3: 3.55634
  Sterimol/B4: 6.57676  Sterimol/L: 17.9065 
 
 Surface and Volume Properties
  Accessible surface: 593.774  Positive charged surface: 329.909  Negative charged surface: 263.865  Volume: 309.375
  Hydrophobic surface: 478.643  Hydrophilic surface: 115.131
 
 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.