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


PUBCHEM-ZINC03768019

 MMsINC code: MMs03075180
Type: Neutral
Formula: C5H5N3O3S
SMILES:   s1cc(nc1NNC=O)C(O)=O
InChI:   InChI=1/C5H5N3O3S/c9-2-6-8-5-7-3(1-12-5)4(10)11/h1-2H,(H,6,9)(H,7,8)(H,10,11)

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)=31.0889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.179 g/mol  logS: -0.77423  SlogP: -0.0858  Reactive groups: 0
 
 Topological Properties
  Globularity: 9.93359e-08  Sterimol/B1: 2.18423  Sterimol/B2: 2.18577  Sterimol/B3: 2.43741
  Sterimol/B4: 5.00809  Sterimol/L: 12.6768 
 
 Surface and Volume Properties
  Accessible surface: 350.553  Positive charged surface: 179.327  Negative charged surface: 171.225  Volume: 144.625
  Hydrophobic surface: 106.379  Hydrophilic surface: 244.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03075181
PUBCHEM-ZINC03768019