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ASINEX-ZINC01339944

 MMsINC code: MMs00239418
Type: Neutral
Formula: C24H24FN3OS
SMILES:   S(CC(=O)N1CCc2c1cccc2)c1ncc(n1C1CCCC1)-c1ccc(F)cc1
InChI:   InChI=1/C24H24FN3OS/c25-19-11-9-18(10-12-19)22-15-26-24(28(22)20-6-2-3-7-20)30-16-23(29)27-14-13-17-5-1-4-8-21(17)27/h1,4-5,8-12,15,20H,2-3,6-7,13-14,16H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.54 g/mol  logS: -7.22664  SlogP: 5.58117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0241622  Sterimol/B1: 2.70502  Sterimol/B2: 3.17698  Sterimol/B3: 3.6385
  Sterimol/B4: 8.74715  Sterimol/L: 18.7558 
 
 Surface and Volume Properties
  Accessible surface: 669.632  Positive charged surface: 424.531  Negative charged surface: 245.101  Volume: 393.875
  Hydrophobic surface: 610.443  Hydrophilic surface: 59.189
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.