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IFLAB-ZINC02457727

MMsINC code: MMs01990803

Type: Neutral
Formula: C19H20N2O6S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(cc1)C(O)=O)c1ccc(OC)cc1
InChI:   InChI=1/C19H20N2O6S/c1-27-16-6-8-17(9-7-16)28(25,26)21-12-10-20(11-13-21)18(22)14-2-4-15(5-3-14)19(23)24/h2-9H,10-13H2,1H3,(H,23,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=102.339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.443 g/mol  logS: -3.30154  SlogP: 1.5401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855823  Sterimol/B1: 2.96084  Sterimol/B2: 2.98547  Sterimol/B3: 6.13571
  Sterimol/B4: 6.4271  Sterimol/L: 19.0588 
 
 Surface and Volume Properties
  Accessible surface: 632.928  Positive charged surface: 392.364  Negative charged surface: 240.564  Volume: 353.875
  Hydrophobic surface: 439.857  Hydrophilic surface: 193.071
 
 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: 1

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Ions/Tautomers related molecules


MMs01990804
IFLAB-ZINC02457727