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ENAMINE-ZINC04500991

 MMsINC code: MMs01543458
Type: Neutral
Formula: C18H17FN4OS
SMILES:   S(CC(=O)NCc1ccc(F)cc1)c1nncn1-c1ccccc1C
InChI:   InChI=1/C18H17FN4OS/c1-13-4-2-3-5-16(13)23-12-21-22-18(23)25-11-17(24)20-10-14-6-8-15(19)9-7-14/h2-9,12H,10-11H2,1H3,(H,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.425 g/mol  logS: -5.72031  SlogP: 3.38972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621597  Sterimol/B1: 2.15698  Sterimol/B2: 3.09433  Sterimol/B3: 5.69079
  Sterimol/B4: 6.10742  Sterimol/L: 18.8716 
 
 Surface and Volume Properties
  Accessible surface: 622.037  Positive charged surface: 344.412  Negative charged surface: 277.625  Volume: 327.125
  Hydrophobic surface: 503.906  Hydrophilic surface: 118.131
 
 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.