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


ASINEX-ZINC02646187

 MMsINC code: MMs00275913
Type: Neutral
Formula: C19H18N2O6S
SMILES:   S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(O)=O)c1cc2OCCOc2cc1
InChI:   InChI=1/C19H18N2O6S/c22-19(23)16(9-12-11-20-15-4-2-1-3-14(12)15)21-28(24,25)13-5-6-17-18(10-13)27-8-7-26-17/h1-6,10-11,16,20-21H,7-9H2,(H,22,23)/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)=55.9719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.427 g/mol  logS: -3.58757  SlogP: 1.91327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.35118  Sterimol/B1: 2.40386  Sterimol/B2: 3.06168  Sterimol/B3: 5.91918
  Sterimol/B4: 7.44443  Sterimol/L: 13.3644 
 
 Surface and Volume Properties
  Accessible surface: 545.954  Positive charged surface: 340.993  Negative charged surface: 202.165  Volume: 343.75
  Hydrophobic surface: 337.289  Hydrophilic surface: 208.665
 
 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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs00275914
ASINEX-ZINC02646187