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


IBS-ZINC04906410

 MMsINC code: MMs01907256
Type: Tautomer
Formula: C20H18N2O6S
SMILES:   s1cccc1/C(/O)=C/1\C(N(CC2OCCC2)C(=O)C\1=O)c1ccccc1[N+](=O)[O
-]
InChI:   InChI=1/C20H18N2O6S/c23-18(15-8-4-10-29-15)16-17(13-6-1-2-7-14(13)22(26)27)21(20(25)19(16)24)11-12-5-3-9-28-12/h1-2,4,6-8,10,12,17,23H,3,5,9,11H2/b18-16+/t12-,17-/m0/s1

Download   format file 
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)=137.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.438 g/mol  logS: -5.15452  SlogP: 3.3525  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.162118  Sterimol/B1: 2.5012  Sterimol/B2: 3.41721  Sterimol/B3: 6.70707
  Sterimol/B4: 8.39431  Sterimol/L: 15.3345 
 
 Surface and Volume Properties
  Accessible surface: 620.659  Positive charged surface: 341.158  Negative charged surface: 279.501  Volume: 354.5
  Hydrophobic surface: 476.067  Hydrophilic surface: 144.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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:  
   
Parent related molecule:


MMs01907253
IBS-ZINC04906410