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ASINEX-ZINC04971318

 MMsINC code: MMs00418952
Type: Neutral
Formula: C21H17FN2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)Nc1cc(ccc1)C
InChI:   InChI=1/C21H17FN2OS/c1-14-3-2-4-17(11-14)23-21(25)19-12-20-18(9-10-26-20)24(19)13-15-5-7-16(22)8-6-15/h2-12H,13H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.7839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.444 g/mol  logS: -5.85105  SlogP: 5.71732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423892  Sterimol/B1: 3.06399  Sterimol/B2: 3.95523  Sterimol/B3: 5.67863
  Sterimol/B4: 6.27253  Sterimol/L: 16.2415 
 
 Surface and Volume Properties
  Accessible surface: 600.86  Positive charged surface: 291.264  Negative charged surface: 309.596  Volume: 339.125
  Hydrophobic surface: 559.445  Hydrophilic surface: 41.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.