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COMGENEX-ZINC04378567

 MMsINC code: MMs01134439
Type: Neutral
Formula: C22H19FN2OS
SMILES:   s1c2n(C(C)c3ccccc3)c(cc2cc1)C(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C22H19FN2OS/c1-15(17-5-3-2-4-6-17)25-20(13-18-11-12-27-22(18)25)21(26)24-14-16-7-9-19(23)10-8-16/h2-13,15H,14H2,1H3,(H,24,26)/t15-/m0/s1

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Potential Energy
Epot(MMFF94)=114.854 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.471 g/mol  logS: -6.44408  SlogP: 5.7431  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114255  Sterimol/B1: 2.28122  Sterimol/B2: 5.16824  Sterimol/B3: 5.74059
  Sterimol/B4: 5.9426  Sterimol/L: 15.3531 
 
 Surface and Volume Properties
  Accessible surface: 598.638  Positive charged surface: 314.151  Negative charged surface: 278.834  Volume: 353.625
  Hydrophobic surface: 538.673  Hydrophilic surface: 59.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.