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ENAMINE-ZINC03539269

 MMsINC code: MMs01498181
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.76 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: 0.0453258  Sterimol/B1: 2.33781  Sterimol/B2: 3.89327  Sterimol/B3: 4.13551
  Sterimol/B4: 7.75036  Sterimol/L: 21.0937 
 
 Surface and Volume Properties
  Accessible surface: 693.58  Positive charged surface: 373.979  Negative charged surface: 319.6  Volume: 385.75
  Hydrophobic surface: 591.125  Hydrophilic surface: 102.455
 
 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:


MMs01498180
ENAMINE-ZINC03539269