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


IFLAB-ZINC01794234

 MMsINC code: MMs01986659
Type: Neutral
Formula: C13H8N4O2S3
SMILES:   s1cc(nc1CC#N)CSc1sc2c(n1)cc([N+](=O)[O-])cc2
InChI:   InChI=1/C13H8N4O2S3/c14-4-3-12-15-8(6-20-12)7-21-13-16-10-5-9(17(18)19)1-2-11(10)22-13/h1-2,5-6H,3,7H2

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)=55.9978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.431 g/mol  logS: -5.51803  SlogP: 4.28575  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365475  Sterimol/B1: 2.85916  Sterimol/B2: 3.08218  Sterimol/B3: 4.54279
  Sterimol/B4: 5.75389  Sterimol/L: 18.3512 
 
 Surface and Volume Properties
  Accessible surface: 562.389  Positive charged surface: 227.462  Negative charged surface: 334.927  Volume: 279.875
  Hydrophobic surface: 303.868  Hydrophilic surface: 258.521
 
 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.