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


ASINEX-ZINC00799963

 MMsINC code: MMs00169619
Type: Ionized
Formula: C17H11N2O6S-
SMILES:   S(C1CC(=O)N(C1=O)c1cc2OCOc2cc1)c1ncccc1C(=O)[O-]
InChI:   InChI=1/C17H12N2O6S/c20-14-7-13(26-15-10(17(22)23)2-1-5-18-15)16(21)19(14)9-3-4-11-12(6-9)25-8-24-11/h1-6,13H,7-8H2,(H,22,23)/p-1/t13-/m1/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)=50.2266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.349 g/mol  logS: -3.95286  SlogP: 0.598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750059  Sterimol/B1: 2.6717  Sterimol/B2: 3.02122  Sterimol/B3: 5.57678
  Sterimol/B4: 6.76485  Sterimol/L: 15.7059 
 
 Surface and Volume Properties
  Accessible surface: 545.735  Positive charged surface: 302.049  Negative charged surface: 243.687  Volume: 304.25
  Hydrophobic surface: 327.879  Hydrophilic surface: 217.856
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 2  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:  
   
Parent related molecule:


MMs00169618
ASINEX-ZINC00799963