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ASINEX-ZINC04971297

 MMsINC code: MMs00418941
Type: Neutral
Formula: C20H21FN2OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)N1CC(CCC1)C
InChI:   InChI=1/C20H21FN2OS/c1-14-3-2-9-22(12-14)20(24)18-11-19-17(8-10-25-19)23(18)13-15-4-6-16(21)7-5-15/h4-8,10-11,14H,2-3,9,12-13H2,1H3/t14-/m0/s1

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Potential Energy
Epot(MMFF94)=88.2672 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.465 g/mol  logS: -4.4032  SlogP: 5.0287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138966  Sterimol/B1: 3.51176  Sterimol/B2: 4.48292  Sterimol/B3: 5.12605
  Sterimol/B4: 7.14335  Sterimol/L: 14.1569 
 
 Surface and Volume Properties
  Accessible surface: 571.705  Positive charged surface: 323.579  Negative charged surface: 248.126  Volume: 337.625
  Hydrophobic surface: 516.35  Hydrophilic surface: 55.355
 
 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.