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PUBCHEM-ZINC01076227

 MMsINC code: MMs02765047
Type: Neutral
Formula: C20H15F3N4O5S
SMILES:   S(=O)(=O)(NC(=O)Nc1nc(cc(n1)C(F)(F)F)-c1ccccc1)c1ccccc1C(OC)
=O
InChI:   InChI=1/C20H15F3N4O5S/c1-32-17(28)13-9-5-6-10-15(13)33(30,31)27-19(29)26-18-24-14(12-7-3-2-4-8-12)11-16(25-18)20(21,22)23/h2-11H,1H3,(H2,24,25,26,27,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.1834 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.423 g/mol  logS: -6.96612  SlogP: 3.7709  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868321  Sterimol/B1: 2.20938  Sterimol/B2: 4.33435  Sterimol/B3: 4.82734
  Sterimol/B4: 9.87553  Sterimol/L: 16.3682 
 
 Surface and Volume Properties
  Accessible surface: 695.789  Positive charged surface: 348.217  Negative charged surface: 341.81  Volume: 379.625
  Hydrophobic surface: 438.915  Hydrophilic surface: 256.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.