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ASINEX-ZINC00812349

 MMsINC code: MMs00175995
Type: Neutral
Formula: C20H18FN3O4S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1ccc(OC)cc1)c1ccc(F)cc1
InChI:   InChI=1/C20H18FN3O4S/c1-28-18-8-6-17(7-9-18)24(14-20(25)23-16-3-2-12-22-13-16)29(26,27)19-10-4-15(21)5-11-19/h2-13H,14H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.445 g/mol  logS: -4.20595  SlogP: 3.0633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116113  Sterimol/B1: 2.45713  Sterimol/B2: 3.93741  Sterimol/B3: 4.16255
  Sterimol/B4: 12.3968  Sterimol/L: 16.579 
 
 Surface and Volume Properties
  Accessible surface: 644.372  Positive charged surface: 403.983  Negative charged surface: 240.389  Volume: 364.5
  Hydrophobic surface: 539.379  Hydrophilic surface: 104.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.