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ENAMINE-ZINC06638437

MMsINC code: MMs01688421

Type: Neutral
Formula: C21H18FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)Nc1ccccc1C)C)Cc1ccc(F)cc1
InChI:   InChI=1/C21H18FN3OS/c1-13-5-3-4-6-18(13)23-20(26)19-11-17-14(2)24-25(21(17)27-19)12-15-7-9-16(22)10-8-15/h3-11H,12H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=105.527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.459 g/mol  logS: -6.63951  SlogP: 5.42074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397858  Sterimol/B1: 2.83271  Sterimol/B2: 3.63425  Sterimol/B3: 3.82094
  Sterimol/B4: 8.84656  Sterimol/L: 18.0373 
 
 Surface and Volume Properties
  Accessible surface: 644.941  Positive charged surface: 342.142  Negative charged surface: 296.576  Volume: 352
  Hydrophobic surface: 590.598  Hydrophilic surface: 54.343
 
 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.