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PUBCHEM-ZINC00665618

 MMsINC code: MMs02723305
Type: Neutral
Formula: C22H22FN3O5S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1ccc(F)cc1)c1cc(OC)c(OC)cc1
InChI:   InChI=1/C22H22FN3O5S/c1-30-20-10-9-19(12-21(20)31-2)32(28,29)26(18-7-5-17(23)6-8-18)15-22(27)25-14-16-4-3-11-24-13-16/h3-13H,14-15H2,1-2H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 459.498 g/mol  logS: -4.20037  SlogP: 3.016  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07607  Sterimol/B1: 3.12182  Sterimol/B2: 5.03917  Sterimol/B3: 5.24231
  Sterimol/B4: 9.67694  Sterimol/L: 18.803 
 
 Surface and Volume Properties
  Accessible surface: 732.433  Positive charged surface: 488.521  Negative charged surface: 243.911  Volume: 406.625
  Hydrophobic surface: 607.025  Hydrophilic surface: 125.408
 
 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.