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ENAMINE-ZINC02637151

 MMsINC code: MMs01266408
Type: Neutral
Formula: C21H18FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCc1ccc(F)cc1)C)Cc1ccccc1
InChI:   InChI=1/C21H18FN3OS/c1-14-18-11-19(20(26)23-12-15-7-9-17(22)10-8-15)27-21(18)25(24-14)13-16-5-3-2-4-6-16/h2-11H,12-13H2,1H3,(H,23,26)

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Potential Energy
Epot(MMFF94)=78.9044 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -6.42308  SlogP: 5.05642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664817  Sterimol/B1: 2.24428  Sterimol/B2: 3.19445  Sterimol/B3: 4.28984
  Sterimol/B4: 9.68511  Sterimol/L: 16.8555 
 
 Surface and Volume Properties
  Accessible surface: 659.928  Positive charged surface: 353.451  Negative charged surface: 300.799  Volume: 353.375
  Hydrophobic surface: 587.939  Hydrophilic surface: 71.989
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.