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


MAYBRIDGE-ZINC04362019

 MMsINC code: MMs02170774
Type: Neutral
Formula: C11H8N4O3S
SMILES:   s1cccc1CNc1c2nonc2c([N+](=O)[O-])cc1
InChI:   InChI=1/C11H8N4O3S/c16-15(17)9-4-3-8(10-11(9)14-18-13-10)12-6-7-2-1-5-19-7/h1-5,12H,6H2

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)=99.1909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.276 g/mol  logS: -4.00079  SlogP: 3.071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0379994  Sterimol/B1: 2.7828  Sterimol/B2: 4.00592  Sterimol/B3: 4.43046
  Sterimol/B4: 4.605  Sterimol/L: 15.3459 
 
 Surface and Volume Properties
  Accessible surface: 457.531  Positive charged surface: 195.753  Negative charged surface: 261.778  Volume: 220.75
  Hydrophobic surface: 266.208  Hydrophilic surface: 191.323
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.