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


OAKWOOD-ZINC02528185

 MMsINC code: MMs02544439
Type: Neutral
Formula: C8H6N2O3S
SMILES:   S=C=Nc1cc([N+](=O)[O-])ccc1OC
InChI:   InChI=1/C8H6N2O3S/c1-13-8-3-2-6(10(11)12)4-7(8)9-5-14/h2-4H,1H3

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)=81.9778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.213 g/mol  logS: -3.40908  SlogP: 2.3377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0139913  Sterimol/B1: 2.37296  Sterimol/B2: 2.37703  Sterimol/B3: 4.84493
  Sterimol/B4: 6.19696  Sterimol/L: 11.5316 
 
 Surface and Volume Properties
  Accessible surface: 392.993  Positive charged surface: 173.602  Negative charged surface: 219.391  Volume: 175
  Hydrophobic surface: 183.423  Hydrophilic surface: 209.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  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:  
   

Ions/Tautomers related molecules: no related molecules available.