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ENAMINE-ZINC03271863

 MMsINC code: MMs01343041
Type: Neutral
Formula: C23H20F2N2O6S
SMILES:   S(=O)(=O)(NCc1ccccc1)c1cc(ccc1)C(OCC(=O)Nc1ccc(OC(F)F)cc1)=O
InChI:   InChI=1/C23H20F2N2O6S/c24-23(25)33-19-11-9-18(10-12-19)27-21(28)15-32-22(29)17-7-4-8-20(13-17)34(30,31)26-14-16-5-2-1-3-6-16/h1-13,23,26H,14-15H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.483 g/mol  logS: -5.50317  SlogP: 4.2483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.041949  Sterimol/B1: 2.19108  Sterimol/B2: 3.33853  Sterimol/B3: 4.71339
  Sterimol/B4: 8.42883  Sterimol/L: 23.4464 
 
 Surface and Volume Properties
  Accessible surface: 777.02  Positive charged surface: 397.675  Negative charged surface: 379.345  Volume: 415
  Hydrophobic surface: 519.82  Hydrophilic surface: 257.2
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.