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PUBCHEM-ZINC05529518

 MMsINC code: MMs03299286
Type: Neutral
Formula: C22H19FN4OS
SMILES:   S1\C(=C\c2n(ccc2)-c2ccc(N(C)C)cc2)\C(=O)N=C1Nc1ccc(F)cc1
InChI:   InChI=1/C22H19FN4OS/c1-26(2)17-9-11-18(12-10-17)27-13-3-4-19(27)14-20-21(28)25-22(29-20)24-16-7-5-15(23)6-8-16/h3-14H,1-2H3,(H,24,25,28)/b20-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.485 g/mol  logS: -5.54569  SlogP: 4.7648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188046  Sterimol/B1: 2.49032  Sterimol/B2: 2.98013  Sterimol/B3: 5.46625
  Sterimol/B4: 10.5175  Sterimol/L: 15.2864 
 
 Surface and Volume Properties
  Accessible surface: 641.21  Positive charged surface: 389.124  Negative charged surface: 252.086  Volume: 377
  Hydrophobic surface: 532.43  Hydrophilic surface: 108.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.