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ASINEX-ZINC04971284

 MMsINC code: MMs00418934
Type: Neutral
Formula: C22H17FN2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)N1CCc2c1cccc2
InChI:   InChI=1/C22H17FN2OS/c23-17-7-5-15(6-8-17)14-25-19-10-12-27-21(19)13-20(25)22(26)24-11-9-16-3-1-2-4-18(16)24/h1-8,10,12-13H,9,11,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.455 g/mol  logS: -5.45501  SlogP: 5.35947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502521  Sterimol/B1: 3.34928  Sterimol/B2: 3.97146  Sterimol/B3: 5.01998
  Sterimol/B4: 6.56523  Sterimol/L: 15.5658 
 
 Surface and Volume Properties
  Accessible surface: 586.859  Positive charged surface: 309.673  Negative charged surface: 277.186  Volume: 342.75
  Hydrophobic surface: 559.979  Hydrophilic surface: 26.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0
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Ions/Tautomers related molecules: no related molecules available.