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ENAMINE-ZINC05633423

 MMsINC code: MMs01629128
Type: Neutral
Formula: C17H17FN2O4S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)c2ccc(F)cc2)ccc1
InChI:   InChI=1/C17H17FN2O4S/c18-14-6-4-13(5-7-14)17(21)19-15-2-1-3-16(12-15)25(22,23)20-8-10-24-11-9-20/h1-7,12H,8-11H2,(H,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.7269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 364.397 g/mol  logS: -3.85489  SlogP: 2.0989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0619747  Sterimol/B1: 2.51244  Sterimol/B2: 3.67277  Sterimol/B3: 4.0146
  Sterimol/B4: 8.01643  Sterimol/L: 17.5071 
 
 Surface and Volume Properties
  Accessible surface: 582.57  Positive charged surface: 338.515  Negative charged surface: 244.054  Volume: 312
  Hydrophobic surface: 479.516  Hydrophilic surface: 103.054
 
 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.