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ASINEX-ZINC00800069

 MMsINC code: MMs00169658
Type: Neutral
Formula: C22H24F3N3O3S
SMILES:   s1cccc1C(N(C(=O)C(F)(F)F)c1ccc(NC(=O)C)cc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C22H24F3N3O3S/c1-14(29)26-16-9-11-17(12-10-16)28(21(31)22(23,24)25)19(18-8-5-13-32-18)20(30)27-15-6-3-2-4-7-15/h5,8-13,15,19H,2-4,6-7H2,1H3,(H,26,29)(H,27,30)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=163.179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.512 g/mol  logS: -5.9917  SlogP: 5.3074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989579  Sterimol/B1: 2.97741  Sterimol/B2: 3.51445  Sterimol/B3: 6.64853
  Sterimol/B4: 9.17971  Sterimol/L: 18.7369 
 
 Surface and Volume Properties
  Accessible surface: 702.308  Positive charged surface: 399.986  Negative charged surface: 302.322  Volume: 403.875
  Hydrophobic surface: 539.162  Hydrophilic surface: 163.146
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.