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COMGENEX-ZINC05408150

 MMsINC code: MMs01175877
Type: Ionized
Formula: C22H24F2N3OS+
SMILES:   s1cc(nc1C[NH+](Cc1ccccc1F)Cc1ccc(F)cc1)C(=O)NC(C)C
InChI:   InChI=1/C22H23F2N3OS/c1-15(2)25-22(28)20-14-29-21(26-20)13-27(11-16-7-9-18(23)10-8-16)12-17-5-3-4-6-19(17)24/h3-10,14-15H,11-13H2,1-2H3,(H,25,28)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.516 g/mol  logS: -5.01262  SlogP: 4.144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.416073  Sterimol/B1: 3.34197  Sterimol/B2: 6.05748  Sterimol/B3: 6.49295
  Sterimol/B4: 7.83643  Sterimol/L: 12.9502 
 
 Surface and Volume Properties
  Accessible surface: 648.085  Positive charged surface: 346.054  Negative charged surface: 302.03  Volume: 396.625
  Hydrophobic surface: 566.226  Hydrophilic surface: 81.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs01175876
COMGENEX-ZINC05408150