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ENAMINE-ZINC03438560

 MMsINC code: MMs01442469
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.986 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: 0.0891453  Sterimol/B1: 2.69112  Sterimol/B2: 2.98814  Sterimol/B3: 6.18088
  Sterimol/B4: 8.64551  Sterimol/L: 16.7329 
 
 Surface and Volume Properties
  Accessible surface: 674.846  Positive charged surface: 421.418  Negative charged surface: 253.428  Volume: 405.625
  Hydrophobic surface: 518.074  Hydrophilic surface: 156.772
 
 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.