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


ASINEX-ZINC04726076

 MMsINC code: MMs00366731
Type: Ionized
Formula: C7H6N3O4S-
SMILES:   S=C1NC(=CC(=O)N1)C(=O)NCC(=O)[O-]
InChI:   InChI=1/C7H7N3O4S/c11-4-1-3(9-7(15)10-4)6(14)8-2-5(12)13/h1H,2H2,(H,8,14)(H,12,13)(H2,9,10,11,15)/p-1

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)=-7.52693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -2.37567  SlogP: -3.2593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0232359  Sterimol/B1: 2.35132  Sterimol/B2: 2.63762  Sterimol/B3: 2.79051
  Sterimol/B4: 6.73502  Sterimol/L: 12.7596 
 
 Surface and Volume Properties
  Accessible surface: 397.96  Positive charged surface: 170.558  Negative charged surface: 227.402  Volume: 177.375
  Hydrophobic surface: 82.8994  Hydrophilic surface: 315.0606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00366730
ASINEX-ZINC04726076