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


ASINEX-ZINC02217638

 MMsINC code: MMs00265559
Type: Neutral
Formula: C8H11N3O3S2
SMILES:   S(=O)(=O)(N)c1ccc(N=NSCCO)cc1
InChI:   InChI=1/C8H11N3O3S2/c9-16(13,14)8-3-1-7(2-4-8)10-11-15-6-5-12/h1-4,12H,5-6H2,(H2,9,13,14)/b11-10+

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)=17.7875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.326 g/mol  logS: -2.58169  SlogP: 1.0582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0448015  Sterimol/B1: 2.48356  Sterimol/B2: 2.58217  Sterimol/B3: 3.68689
  Sterimol/B4: 5.76244  Sterimol/L: 14.325 
 
 Surface and Volume Properties
  Accessible surface: 468.97  Positive charged surface: 247.207  Negative charged surface: 221.763  Volume: 212.75
  Hydrophobic surface: 282.119  Hydrophilic surface: 186.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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


MMs00265560
ASINEX-ZINC02217638