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ASINEX-ZINC00902448

 MMsINC code: MMs00212994
Type: Neutral
Formula: C19H22N2O5S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ccc(OC)cc1)c1cc2OCCOc2cc1
InChI:   InChI=1/C19H22N2O5S/c1-24-16-4-2-15(3-5-16)20-8-10-21(11-9-20)27(22,23)17-6-7-18-19(14-17)26-13-12-25-18/h2-7,14H,8-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.46 g/mol  logS: -3.46901  SlogP: 1.9773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127736  Sterimol/B1: 2.58338  Sterimol/B2: 4.01234  Sterimol/B3: 4.42184
  Sterimol/B4: 8.73605  Sterimol/L: 15.6348 
 
 Surface and Volume Properties
  Accessible surface: 618.625  Positive charged surface: 439.419  Negative charged surface: 179.206  Volume: 347.75
  Hydrophobic surface: 518.615  Hydrophilic surface: 100.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.