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IBS-ZINC06305824

 MMsINC code: MMs01957405
Type: Neutral
Formula: C20H19FN2O3S
SMILES:   s1cc(nc1-c1cc(OC)c(OC)cc1)CC(=O)NCc1ccc(F)cc1
InChI:   InChI=1/C20H19FN2O3S/c1-25-17-8-5-14(9-18(17)26-2)20-23-16(12-27-20)10-19(24)22-11-13-3-6-15(21)7-4-13/h3-9,12H,10-11H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.0686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.447 g/mol  logS: -5.46433  SlogP: 4.09167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0244745  Sterimol/B1: 2.08584  Sterimol/B2: 3.296  Sterimol/B3: 3.57278
  Sterimol/B4: 9.38255  Sterimol/L: 20.332 
 
 Surface and Volume Properties
  Accessible surface: 677.399  Positive charged surface: 432.431  Negative charged surface: 244.968  Volume: 351.5
  Hydrophobic surface: 600.943  Hydrophilic surface: 76.456
 
 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: no related molecules available.