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ENAMINE-ZINC03539267

 MMsINC code: MMs01498179
Type: Tautomer
Formula: C21H22F3N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C(=O)Nc1ccc(F)c(F)c1F)C)\C=C\c1ccccc1
InChI:   InChI=1/C21H22F3N3O3S/c1-15(21(28)25-18-8-7-17(22)19(23)20(18)24)26-10-12-27(13-11-26)31(29,30)14-9-16-5-3-2-4-6-16/h2-9,14-15H,10-13H2,1H3,(H,25,28)/b14-9+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.485 g/mol  logS: -4.77036  SlogP: 3.0492  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745426  Sterimol/B1: 3.62841  Sterimol/B2: 3.65168  Sterimol/B3: 4.62605
  Sterimol/B4: 6.77427  Sterimol/L: 20.0967 
 
 Surface and Volume Properties
  Accessible surface: 690.559  Positive charged surface: 371.134  Negative charged surface: 319.426  Volume: 388.625
  Hydrophobic surface: 582.504  Hydrophilic surface: 108.055
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs01498178
ENAMINE-ZINC03539267