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


CHEMBRIDGE-ZINC00432472

 MMsINC code: MMs00613014
Type: Neutral
Formula: C11H11N3O2S
SMILES:   S(c1c(n[nH]c1C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H11N3O2S/c1-7-11(8(2)13-12-7)17-10-6-4-3-5-9(10)14(15)16/h3-6H,1-2H3,(H,12,13)

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)=71.5666 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.294 g/mol  logS: -4.08319  SlogP: 3.08594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.294315  Sterimol/B1: 2.15773  Sterimol/B2: 4.19349  Sterimol/B3: 5.09975
  Sterimol/B4: 7.21668  Sterimol/L: 11.3546 
 
 Surface and Volume Properties
  Accessible surface: 431.502  Positive charged surface: 221.204  Negative charged surface: 210.298  Volume: 220.625
  Hydrophobic surface: 298.891  Hydrophilic surface: 132.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.