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


ASINEX-ZINC04123319

 MMsINC code: MMs00305372
Type: Neutral
Formula: C13H11N5O2S2
SMILES:   s1c(-c2nc(sc2)Nc2ccc([N+](=O)[O-])cc2)c(nc1N)C
InChI:   InChI=1/C13H11N5O2S2/c1-7-11(22-12(14)15-7)10-6-21-13(17-10)16-8-2-4-9(5-3-8)18(19)20/h2-6H,1H3,(H2,14,15)(H,16,17)

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)=83.2779 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.396 g/mol  logS: -5.13642  SlogP: 3.80902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0159913  Sterimol/B1: 2.06747  Sterimol/B2: 2.2746  Sterimol/B3: 3.16869
  Sterimol/B4: 6.36169  Sterimol/L: 18.4015 
 
 Surface and Volume Properties
  Accessible surface: 535.755  Positive charged surface: 264.647  Negative charged surface: 271.107  Volume: 274
  Hydrophobic surface: 316.634  Hydrophilic surface: 219.121
 
 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.