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


PUBCHEM-ZINC04620482

 MMsINC code: MMs03142557
Type: Neutral
Formula: C5H4N5O3S-
SMILES:   S(=O)([O-])(=[NH])c1[nH]c2c(n1)ncnc2O
InChI:   InChI=1/C5H4N5O3S/c6-14(12,13)5-9-2-3(10-5)7-1-8-4(2)11/h1H,(H3-,6,7,8,9,10,11,12,13)/q-1

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)=-9.01645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.185 g/mol  logS: -2.27399  SlogP: -0.9699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0348878  Sterimol/B1: 2.41013  Sterimol/B2: 3.11678  Sterimol/B3: 3.2916
  Sterimol/B4: 5.27861  Sterimol/L: 10.9042 
 
 Surface and Volume Properties
  Accessible surface: 350.596  Positive charged surface: 164.895  Negative charged surface: 185.701  Volume: 150.375
  Hydrophobic surface: 63.6115  Hydrophilic surface: 286.9845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 3  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.