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CHEMBLOCK-ZINC04111093

 MMsINC code: MMs00542345
Type: Neutral
Formula: C19H23NO6S
SMILES:   S(=O)(=O)(NC(CC(O)=O)c1cc(OC)c(OCC)cc1)c1ccc(cc1)C
InChI:   InChI=1/C19H23NO6S/c1-4-26-17-10-7-14(11-18(17)25-3)16(12-19(21)22)20-27(23,24)15-8-5-13(2)6-9-15/h5-11,16,20H,4,12H2,1-3H3,(H,21,22)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.0032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.46 g/mol  logS: -3.77041  SlogP: 2.99212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252809  Sterimol/B1: 3.43719  Sterimol/B2: 4.3527  Sterimol/B3: 6.25323
  Sterimol/B4: 8.52639  Sterimol/L: 15.8033 
 
 Surface and Volume Properties
  Accessible surface: 642.26  Positive charged surface: 416.439  Negative charged surface: 225.821  Volume: 357.5
  Hydrophobic surface: 459.361  Hydrophilic surface: 182.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00542346
CHEMBLOCK-ZINC04111093