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ENAMINE-ZINC06882264

 MMsINC code: MMs01710892
Type: Neutral
Formula: C22H24FN3O2S
SMILES:   s1cc(nc1C)-c1cc(NC(=O)CN(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)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.954 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.517 g/mol  logS: -5.18243  SlogP: 4.99322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103864  Sterimol/B1: 2.0158  Sterimol/B2: 2.89757  Sterimol/B3: 6.53014
  Sterimol/B4: 8.96927  Sterimol/L: 17.3251 
 
 Surface and Volume Properties
  Accessible surface: 716.841  Positive charged surface: 447.922  Negative charged surface: 268.919  Volume: 391
  Hydrophobic surface: 640.602  Hydrophilic surface: 76.239
 
 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


MMs01710893
ENAMINE-ZINC06882264