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ASINEX-ZINC01324287

 MMsINC code: MMs00234560
Type: Neutral
Formula: C23H19FN2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)N1CCc2c(C1)cccc2
InChI:   InChI=1/C23H19FN2OS/c24-19-7-5-16(6-8-19)14-26-20-10-12-28-22(20)13-21(26)23(27)25-11-9-17-3-1-2-4-18(17)15-25/h1-8,10,12-13H,9,11,14-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.482 g/mol  logS: -5.39905  SlogP: 5.62147  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.056729  Sterimol/B1: 2.9984  Sterimol/B2: 4.26029  Sterimol/B3: 5.47304
  Sterimol/B4: 6.1672  Sterimol/L: 16.838 
 
 Surface and Volume Properties
  Accessible surface: 621.524  Positive charged surface: 325.473  Negative charged surface: 296.051  Volume: 360.625
  Hydrophobic surface: 593.969  Hydrophilic surface: 27.555
 
 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.