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ENAMINE-ZINC03202127

 MMsINC code: MMs01304675
Type: Neutral
Formula: C22H24F3N3O4S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)Nc1cc(ccc1N1CCOCC1)C(F)(F)F
InChI:   InChI=1/C22H24F3N3O4S/c23-22(24,25)17-6-7-20(27-10-12-32-13-11-27)19(15-17)26-21(29)16-4-3-5-18(14-16)33(30,31)28-8-1-2-9-28/h3-7,14-15H,1-2,8-13H2,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=157.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 483.511 g/mol  logS: -5.09625  SlogP: 3.8903  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0603436  Sterimol/B1: 2.43085  Sterimol/B2: 3.6142  Sterimol/B3: 4.74314
  Sterimol/B4: 9.76056  Sterimol/L: 17.2166 
 
 Surface and Volume Properties
  Accessible surface: 715.412  Positive charged surface: 417.692  Negative charged surface: 297.72  Volume: 408.5
  Hydrophobic surface: 503.105  Hydrophilic surface: 212.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.