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ENAMINE-ZINC03259684

 MMsINC code: MMs01335948
Type: Neutral
Formula: C23H22FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccc(cc1)C(C)(C)C)C)-c1ccc(F)cc1
InChI:   InChI=1/C23H22FN3OS/c1-14-19-13-20(21(28)25-17-9-5-15(6-10-17)23(2,3)4)29-22(19)27(26-14)18-11-7-16(24)8-12-18/h5-13H,1-4H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=133.198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.513 g/mol  logS: -8.55458  SlogP: 6.08432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223716  Sterimol/B1: 1.98188  Sterimol/B2: 2.82979  Sterimol/B3: 3.95942
  Sterimol/B4: 9.76467  Sterimol/L: 19.9345 
 
 Surface and Volume Properties
  Accessible surface: 685.187  Positive charged surface: 361.829  Negative charged surface: 317.681  Volume: 386.25
  Hydrophobic surface: 585.951  Hydrophilic surface: 99.236
 
 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.