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IBS-ZINC00639858

 MMsINC code: MMs01756255
Type: Neutral
Formula: C22H20FN3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(F)cc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C22H20FN3O5S/c23-17-3-5-18(6-4-17)26(15-22(27)25-14-16-2-1-9-24-13-16)32(28,29)19-7-8-20-21(12-19)31-11-10-30-20/h1-9,12-13H,10-11,14-15H2,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0687 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 457.482 g/mol  logS: -4.34921  SlogP: 2.77  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135063  Sterimol/B1: 3.20533  Sterimol/B2: 4.80649  Sterimol/B3: 5.80011
  Sterimol/B4: 9.91397  Sterimol/L: 15.4246 
 
 Surface and Volume Properties
  Accessible surface: 677.179  Positive charged surface: 423.589  Negative charged surface: 253.59  Volume: 394.625
  Hydrophobic surface: 552.312  Hydrophilic surface: 124.867
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.