logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


CHEMBLOCK-ZINC01423269

 MMsINC code: MMs00519568
Type: Neutral
Formula: C19H18N2O6S
SMILES:   S(=O)(=O)(N1C(CCC1=O)C(=O)Nc1ccccc1C(O)=O)c1ccc(cc1)C
InChI:   InChI=1/C19H18N2O6S/c1-12-6-8-13(9-7-12)28(26,27)21-16(10-11-17(21)22)18(23)20-15-5-3-2-4-14(15)19(24)25/h2-9,16H,10-11H2,1H3,(H,20,23)(H,24,25)/t16-/m1/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=63.6176 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.427 g/mol  logS: -4.37635  SlogP: 2.01162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114726  Sterimol/B1: 2.54985  Sterimol/B2: 4.13109  Sterimol/B3: 5.77889
  Sterimol/B4: 6.28523  Sterimol/L: 17.343 
 
 Surface and Volume Properties
  Accessible surface: 622.595  Positive charged surface: 334.368  Negative charged surface: 288.227  Volume: 345.125
  Hydrophobic surface: 443.177  Hydrophilic surface: 179.418
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00519569
CHEMBLOCK-ZINC01423269