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ASINEX-ZINC04971021

 MMsINC code: MMs00418783
Type: Neutral
Formula: C21H17FN2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccccc1)C(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C21H17FN2OS/c22-17-8-6-15(7-9-17)13-23-21(25)19-12-20-18(10-11-26-20)24(19)14-16-4-2-1-3-5-16/h1-12H,13-14H2,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.444 g/mol  logS: -5.32117  SlogP: 5.353  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143989  Sterimol/B1: 2.49946  Sterimol/B2: 2.53494  Sterimol/B3: 5.39447
  Sterimol/B4: 8.58139  Sterimol/L: 15.3441 
 
 Surface and Volume Properties
  Accessible surface: 569.794  Positive charged surface: 276.104  Negative charged surface: 293.69  Volume: 338.25
  Hydrophobic surface: 514.325  Hydrophilic surface: 55.469
 
 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.