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ENAMINE-ZINC03432689

 MMsINC code: MMs01438587
Type: Neutral
Formula: C23H19FN4O5S
SMILES:   S(=O)(=O)(Nc1cc(NC(=O)C2=NN(C)C(=O)c3c2cccc3)ccc1OC)c1ccc(F)
cc1
InChI:   InChI=1/C23H19FN4O5S/c1-28-23(30)18-6-4-3-5-17(18)21(26-28)22(29)25-15-9-12-20(33-2)19(13-15)27-34(31,32)16-10-7-14(24)8-11-16/h3-13,27H,1-2H3,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.492 g/mol  logS: -6.08909  SlogP: 3.0635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.189298  Sterimol/B1: 2.34125  Sterimol/B2: 2.44434  Sterimol/B3: 8.20482
  Sterimol/B4: 8.44562  Sterimol/L: 16.1629 
 
 Surface and Volume Properties
  Accessible surface: 717.919  Positive charged surface: 427.635  Negative charged surface: 290.284  Volume: 408.125
  Hydrophobic surface: 555.558  Hydrophilic surface: 162.361
 
 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.