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ENAMINE-ZINC03424962

 MMsINC code: MMs01433842
Type: Neutral
Formula: C22H18F4N2O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)COc1c(F)c(F)cc(F)c1F)c1cc2c(cc1)ccc
c2
InChI:   InChI=1/C22H18F4N2O4S/c23-17-12-18(24)21(26)22(20(17)25)32-13-19(29)27-7-9-28(10-8-27)33(30,31)16-6-5-14-3-1-2-4-15(14)11-16/h1-6,11-12H,7-10,13H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.454 g/mol  logS: -6.41638  SlogP: 3.3081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576884  Sterimol/B1: 2.86872  Sterimol/B2: 2.92654  Sterimol/B3: 5.01127
  Sterimol/B4: 7.92782  Sterimol/L: 19.4429 
 
 Surface and Volume Properties
  Accessible surface: 698.368  Positive charged surface: 344.868  Negative charged surface: 342.429  Volume: 390.75
  Hydrophobic surface: 604.276  Hydrophilic surface: 94.092
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.