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ASINEX-ZINC00785574

 MMsINC code: MMs00163608
Type: Neutral
Formula: C23H21FN2O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cc2OCCOc2cc1)c1ccc(cc1)C)c1ccc(F)cc1
InChI:   InChI=1/C23H21FN2O5S/c1-16-2-7-19(8-3-16)26(32(28,29)20-9-4-17(24)5-10-20)15-23(27)25-18-6-11-21-22(14-18)31-13-12-30-21/h2-11,14H,12-13,15H2,1H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 456.494 g/mol  logS: -6.13723  SlogP: 3.73932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0711847  Sterimol/B1: 2.06514  Sterimol/B2: 3.46644  Sterimol/B3: 4.41323
  Sterimol/B4: 11.6029  Sterimol/L: 18.8384 
 
 Surface and Volume Properties
  Accessible surface: 711.695  Positive charged surface: 423.796  Negative charged surface: 287.899  Volume: 400.5
  Hydrophobic surface: 610.895  Hydrophilic surface: 100.8
 
 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.