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PUBCHEM-ZINC03018025

 MMsINC code: MMs02980607
Type: Neutral
Formula: C24H20FN3OS
SMILES:   S(CC(=O)Nc1cc(ccc1)C)c1nc2c(nc1Cc1ccc(F)cc1)cccc2
InChI:   InChI=1/C24H20FN3OS/c1-16-5-4-6-19(13-16)26-23(29)15-30-24-22(14-17-9-11-18(25)12-10-17)27-20-7-2-3-8-21(20)28-24/h2-13H,14-15H2,1H3,(H,26,29)

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Potential Energy
Epot(MMFF94)=126.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.508 g/mol  logS: -6.73792  SlogP: 5.39889  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0623596  Sterimol/B1: 2.6837  Sterimol/B2: 5.34458  Sterimol/B3: 6.44451
  Sterimol/B4: 7.12358  Sterimol/L: 17.948 
 
 Surface and Volume Properties
  Accessible surface: 702.396  Positive charged surface: 406.773  Negative charged surface: 295.623  Volume: 391.875
  Hydrophobic surface: 617.328  Hydrophilic surface: 85.068
 
 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.