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ASINEX-ZINC04971291

 MMsINC code: MMs00418938
Type: Neutral
Formula: C20H21FN2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)N1CCCCC1C
InChI:   InChI=1/C20H21FN2OS/c1-14-4-2-3-10-22(14)20(24)18-12-19-17(9-11-25-19)23(18)13-15-5-7-16(21)8-6-15/h5-9,11-12,14H,2-4,10,13H2,1H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.465 g/mol  logS: -4.52864  SlogP: 5.1712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196788  Sterimol/B1: 2.32982  Sterimol/B2: 4.86633  Sterimol/B3: 6.25631
  Sterimol/B4: 7.3455  Sterimol/L: 12.8891 
 
 Surface and Volume Properties
  Accessible surface: 567.672  Positive charged surface: 319.032  Negative charged surface: 248.64  Volume: 335
  Hydrophobic surface: 523.634  Hydrophilic surface: 44.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.