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ASINEX-ZINC04971274

 MMsINC code: MMs00418927
Type: Neutral
Formula: C19H20FN3OS
SMILES:   s1c2cc(n(c2cc1)Cc1ccc(F)cc1)C(=O)N1CCN(CC1)C
InChI:   InChI=1/C19H20FN3OS/c1-21-7-9-22(10-8-21)19(24)17-12-18-16(6-11-25-18)23(17)13-14-2-4-15(20)5-3-14/h2-6,11-12H,7-10,13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.453 g/mol  logS: -3.49401  SlogP: 3.5442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167401  Sterimol/B1: 2.29001  Sterimol/B2: 5.63918  Sterimol/B3: 5.79196
  Sterimol/B4: 6.53976  Sterimol/L: 14.006 
 
 Surface and Volume Properties
  Accessible surface: 568.595  Positive charged surface: 355.528  Negative charged surface: 213.067  Volume: 333.375
  Hydrophobic surface: 531.397  Hydrophilic surface: 37.198
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00418928
ASINEX-ZINC04971274