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ASINEX-ZINC04875780

 MMsINC code: MMs00392357
Type: Neutral
Formula: C21H24FN3O3S
SMILES:   s1cccc1C(=O)NCC(=O)N(CC(=O)NC1CCCC1)c1cc(F)c(cc1)C
InChI:   InChI=1/C21H24FN3O3S/c1-14-8-9-16(11-17(14)22)25(13-19(26)24-15-5-2-3-6-15)20(27)12-23-21(28)18-7-4-10-29-18/h4,7-11,15H,2-3,5-6,12-13H2,1H3,(H,23,28)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.5059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.505 g/mol  logS: -4.81206  SlogP: 3.01742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0648587  Sterimol/B1: 2.04442  Sterimol/B2: 3.11577  Sterimol/B3: 4.60184
  Sterimol/B4: 12.1  Sterimol/L: 18.9788 
 
 Surface and Volume Properties
  Accessible surface: 704.002  Positive charged surface: 418.89  Negative charged surface: 285.112  Volume: 385.875
  Hydrophobic surface: 596.367  Hydrophilic surface: 107.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.