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


ASINEX-ZINC04478346

 MMsINC code: MMs00340376
Type: Neutral
Formula: C6H7N3O3S
SMILES:   s1cc(nc1N)/C(=N/O)/C(OC)=O
InChI:   InChI=1/C6H7N3O3S/c1-12-5(10)4(9-11)3-2-13-6(7)8-3/h2,11H,1H3,(H2,7,8)/b9-4+

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)=67.4766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.206 g/mol  logS: -1.25835  SlogP: 0.0766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0125492  Sterimol/B1: 2.35731  Sterimol/B2: 2.39174  Sterimol/B3: 3.15227
  Sterimol/B4: 6.39601  Sterimol/L: 11.901 
 
 Surface and Volume Properties
  Accessible surface: 381.626  Positive charged surface: 241.465  Negative charged surface: 140.16  Volume: 162.75
  Hydrophobic surface: 178.112  Hydrophilic surface: 203.514
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.