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ENAMINE-ZINC05441508

 MMsINC code: MMs01612608
Type: Neutral
Formula: C20H22FN3O4S
SMILES:   S(=O)(=O)(N(CC=C)CC(=O)Nc1cc(F)c(cc1)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C20H22FN3O4S/c1-4-11-24(13-20(26)23-17-6-5-14(2)19(21)12-17)29(27,28)18-9-7-16(8-10-18)22-15(3)25/h4-10,12H,1,11,13H2,2-3H3,(H,22,25)(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.477 g/mol  logS: -4.456  SlogP: 2.90792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134518  Sterimol/B1: 3.07509  Sterimol/B2: 3.09454  Sterimol/B3: 5.36258
  Sterimol/B4: 11.0509  Sterimol/L: 16.1029 
 
 Surface and Volume Properties
  Accessible surface: 680.56  Positive charged surface: 392.849  Negative charged surface: 287.711  Volume: 377
  Hydrophobic surface: 500.281  Hydrophilic surface: 180.279
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.