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CHEMBLOCK-ZINC04580863

 MMsINC code: MMs00559337
Type: Neutral
Formula: C19H22N2O6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OCC)cc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C19H22N2O6S/c1-3-27-16-8-4-14(5-9-16)18(12-19(23)24)21-28(25,26)17-10-6-15(7-11-17)20-13(2)22/h4-11,18,21H,3,12H2,1-2H3,(H,20,22)(H,23,24)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.1459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.459 g/mol  logS: -3.45556  SlogP: 2.6335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0650092  Sterimol/B1: 2.55649  Sterimol/B2: 3.61174  Sterimol/B3: 5.01872
  Sterimol/B4: 6.76156  Sterimol/L: 20.9148 
 
 Surface and Volume Properties
  Accessible surface: 660.111  Positive charged surface: 403.601  Negative charged surface: 256.51  Volume: 363.625
  Hydrophobic surface: 440.04  Hydrophilic surface: 220.071
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00559338
CHEMBLOCK-ZINC04580863