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ENAMINE-ZINC02663441

 MMsINC code: MMs01283757
Type: Neutral
Formula: C21H16F4N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(F)c(F)c(F)c1F)c1cc2c(cc1)cccc2
InChI:   InChI=1/C21H16F4N2O3S/c22-17-12-16(18(23)20(25)19(17)24)21(28)26-7-9-27(10-8-26)31(29,30)15-6-5-13-3-1-2-4-14(13)11-15/h1-6,11-12H,7-10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.428 g/mol  logS: -6.33956  SlogP: 3.5429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878735  Sterimol/B1: 3.25264  Sterimol/B2: 3.56739  Sterimol/B3: 5.30538
  Sterimol/B4: 6.79564  Sterimol/L: 17.2254 
 
 Surface and Volume Properties
  Accessible surface: 641.416  Positive charged surface: 299.439  Negative charged surface: 330.905  Volume: 362.75
  Hydrophobic surface: 559.755  Hydrophilic surface: 81.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.