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ENAMINE-ZINC01465355

 MMsINC code: MMs01241028
Type: Neutral
Formula: C22H15F2N3OS
SMILES:   s1c(C(=O)Nc2ccccc2)c(nc1Nc1c(F)cccc1F)-c1ccccc1
InChI:   InChI=1/C22H15F2N3OS/c23-16-12-7-13-17(24)19(16)27-22-26-18(14-8-3-1-4-9-14)20(29-22)21(28)25-15-10-5-2-6-11-15/h1-13H,(H,25,28)(H,26,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.815 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.444 g/mol  logS: -7.58462  SlogP: 6.0842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0727324  Sterimol/B1: 2.5821  Sterimol/B2: 3.42173  Sterimol/B3: 4.0997
  Sterimol/B4: 11.1164  Sterimol/L: 15.8031 
 
 Surface and Volume Properties
  Accessible surface: 654.872  Positive charged surface: 335.483  Negative charged surface: 319.388  Volume: 360
  Hydrophobic surface: 594.98  Hydrophilic surface: 59.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.