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


MAYBRIDGE-ZINC01036800

 MMsINC code: MMs02151911
Type: Ionized
Formula: C8H6IN2O6S-
SMILES:   Ic1cc([N+](=O)[O-])ccc1S(=O)(=O)NCC(=O)[O-]
InChI:   InChI=1/C8H7IN2O6S/c9-6-3-5(11(14)15)1-2-7(6)18(16,17)10-4-8(12)13/h1-3,10H,4H2,(H,12,13)/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)=33.281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.114 g/mol  logS: -3.2609  SlogP: -0.7724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179484  Sterimol/B1: 2.84148  Sterimol/B2: 4.13245  Sterimol/B3: 4.90248
  Sterimol/B4: 6.20929  Sterimol/L: 12.5036 
 
 Surface and Volume Properties
  Accessible surface: 443.362  Positive charged surface: 125.265  Negative charged surface: 318.097  Volume: 225
  Hydrophobic surface: 202.458  Hydrophilic surface: 240.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs02151910
MAYBRIDGE-ZINC01036800