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COMGENEX-ZINC04606729

 MMsINC code: MMs01151608
Type: Neutral
Formula: C20H19FN2O2S
SMILES:   s1cc(nc1CN(Cc1ccc(cc1)C)Cc1ccc(F)cc1)C(O)=O
InChI:   InChI=1/C20H19FN2O2S/c1-14-2-4-15(5-3-14)10-23(11-16-6-8-17(21)9-7-16)12-19-22-18(13-26-19)20(24)25/h2-9,13H,10-12H2,1H3,(H,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3267 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.448 g/mol  logS: -4.3848  SlogP: 5.29042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251205  Sterimol/B1: 3.0001  Sterimol/B2: 5.45902  Sterimol/B3: 5.68355
  Sterimol/B4: 6.9225  Sterimol/L: 14.135 
 
 Surface and Volume Properties
  Accessible surface: 620.32  Positive charged surface: 333.519  Negative charged surface: 286.801  Volume: 342.375
  Hydrophobic surface: 497.306  Hydrophilic surface: 123.014
 
 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.