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CHEMBLOCK-ZINC04110910

 MMsINC code: MMs00542339
Type: Neutral
Formula: C20H24N2O6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1ccc(OC(C)C)cc1)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C20H24N2O6S/c1-13(2)28-17-8-4-15(5-9-17)19(12-20(24)25)22-29(26,27)18-10-6-16(7-11-18)21-14(3)23/h4-11,13,19,22H,12H2,1-3H3,(H,21,23)(H,24,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.4608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.486 g/mol  logS: -3.78277  SlogP: 3.022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126923  Sterimol/B1: 3.51009  Sterimol/B2: 4.08832  Sterimol/B3: 5.31977
  Sterimol/B4: 8.08666  Sterimol/L: 16.9816 
 
 Surface and Volume Properties
  Accessible surface: 684.715  Positive charged surface: 400.975  Negative charged surface: 283.741  Volume: 378.75
  Hydrophobic surface: 434.588  Hydrophilic surface: 250.127
 
 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


MMs00542340
CHEMBLOCK-ZINC04110910