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COMGENEX-ZINC04707207

 MMsINC code: MMs01153212
Type: Ionized
Formula: C22H24F2N3OS+
SMILES:   s1cc(nc1C[NH+](Cc1ccc(F)cc1)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(11-16-3-7-18(23)8-4-16)12-17-5-9-19(24)10-6-17/h3-10,14-15H,11-13H2,1-2H3,(H,25,28)/p+1

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Potential Energy
Epot(MMFF94)=47.1034 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: 0.130943  Sterimol/B1: 4.15474  Sterimol/B2: 4.6865  Sterimol/B3: 6.30908
  Sterimol/B4: 6.30959  Sterimol/L: 16.9391 
 
 Surface and Volume Properties
  Accessible surface: 692.08  Positive charged surface: 391.579  Negative charged surface: 300.5  Volume: 395.5
  Hydrophobic surface: 591.173  Hydrophilic surface: 100.907
 
 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:


MMs01153211
COMGENEX-ZINC04707207