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ENAMINE-ZINC03438556

 MMsINC code: MMs01442467
Type: Neutral
Formula: C22H24F3N3O4S
SMILES:   S(=O)(=O)(N1CCCC1C(=O)Nc1ccc(N2CCOCC2)cc1)c1ccccc1C(F)(F)F
InChI:   InChI=1/C22H24F3N3O4S/c23-22(24,25)18-4-1-2-6-20(18)33(30,31)28-11-3-5-19(28)21(29)26-16-7-9-17(10-8-16)27-12-14-32-15-13-27/h1-2,4,6-10,19H,3,5,11-15H2,(H,26,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.511 g/mol  logS: -5.12269  SlogP: 3.6453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712674  Sterimol/B1: 3.0268  Sterimol/B2: 4.63566  Sterimol/B3: 5.63108
  Sterimol/B4: 7.1969  Sterimol/L: 19.478 
 
 Surface and Volume Properties
  Accessible surface: 692.676  Positive charged surface: 419.498  Negative charged surface: 273.178  Volume: 406.125
  Hydrophobic surface: 529.103  Hydrophilic surface: 163.573
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.