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PUBCHEM-ZINC03018018

 MMsINC code: MMs02980606
Type: Neutral
Formula: C24H20FN3OS
SMILES:   S(CC(=O)NCc1ccccc1)c1nc2c(nc1Cc1ccc(F)cc1)cccc2
InChI:   InChI=1/C24H20FN3OS/c25-19-12-10-17(11-13-19)14-22-24(28-21-9-5-4-8-20(21)27-22)30-16-23(29)26-15-18-6-2-1-3-7-18/h1-13H,14-16H2,(H,26,29)

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Potential Energy
Epot(MMFF94)=107.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.508 g/mol  logS: -6.20804  SlogP: 5.03457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0607769  Sterimol/B1: 3.38604  Sterimol/B2: 4.49996  Sterimol/B3: 6.55281
  Sterimol/B4: 6.83116  Sterimol/L: 18.4037 
 
 Surface and Volume Properties
  Accessible surface: 716.735  Positive charged surface: 413.392  Negative charged surface: 303.343  Volume: 390.125
  Hydrophobic surface: 621.007  Hydrophilic surface: 95.728
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.