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COMGENEX-ZINC04932583

 MMsINC code: MMs01171437
Type: Neutral
Formula: C23H25FN2O2S
SMILES:   s1cc(nc1CN(Cc1ccc(cc1)C(C)(C)C)Cc1ccc(F)cc1)C(O)=O
InChI:   InChI=1/C23H25FN2O2S/c1-23(2,3)18-8-4-16(5-9-18)12-26(13-17-6-10-19(24)11-7-17)14-21-25-20(15-29-21)22(27)28/h4-11,15H,12-14H2,1-3H3,(H,27,28)

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Potential Energy
Epot(MMFF94)=108.165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.529 g/mol  logS: -5.93046  SlogP: 6.2795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18609  Sterimol/B1: 4.46299  Sterimol/B2: 4.71881  Sterimol/B3: 4.78447
  Sterimol/B4: 7.59345  Sterimol/L: 14.8201 
 
 Surface and Volume Properties
  Accessible surface: 679.324  Positive charged surface: 381.376  Negative charged surface: 297.947  Volume: 394.25
  Hydrophobic surface: 506.657  Hydrophilic surface: 172.667
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.