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ENAMINE-ZINC06882264

 MMsINC code: MMs01710893
Type: Ionized
Formula: C22H25FN3O2S+
SMILES:   s1cc(nc1C)-c1cc(NC(=O)C[NH+](Cc2cc(F)c(OC)cc2)CC)ccc1
InChI:   InChI=1/C22H24FN3O2S/c1-4-26(12-16-8-9-21(28-3)19(23)10-16)13-22(27)25-18-7-5-6-17(11-18)20-14-29-15(2)24-20/h5-11,14H,4,12-13H2,1-3H3,(H,25,27)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.525 g/mol  logS: -5.15804  SlogP: 3.57612  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081196  Sterimol/B1: 2.21044  Sterimol/B2: 2.94731  Sterimol/B3: 5.95255
  Sterimol/B4: 9.0879  Sterimol/L: 17.6099 
 
 Surface and Volume Properties
  Accessible surface: 726.999  Positive charged surface: 460.763  Negative charged surface: 266.236  Volume: 401
  Hydrophobic surface: 647.121  Hydrophilic surface: 79.878
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01710892
ENAMINE-ZINC06882264