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ENAMINE-ZINC02416561

 MMsINC code: MMs01250843
Type: Neutral
Formula: C20H16FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)NCc1ccc(F)cc1)C)-c1ccccc1
InChI:   InChI=1/C20H16FN3OS/c1-13-17-11-18(19(25)22-12-14-7-9-15(21)10-8-14)26-20(17)24(23-13)16-5-3-2-4-6-16/h2-11H,12H2,1H3,(H,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.9134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.432 g/mol  logS: -6.47904  SlogP: 4.73092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0449538  Sterimol/B1: 2.15001  Sterimol/B2: 3.4317  Sterimol/B3: 3.85676
  Sterimol/B4: 10.1139  Sterimol/L: 16.3778 
 
 Surface and Volume Properties
  Accessible surface: 630.594  Positive charged surface: 312.314  Negative charged surface: 312.602  Volume: 335.875
  Hydrophobic surface: 570.022  Hydrophilic surface: 60.572
 
 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.