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


PUBCHEM-ZINC05426313

 MMsINC code: MMs03266980
Type: Neutral
Formula: C5H6N2O3S
SMILES:   SC=1NC(=O)CC(N=1)C(O)=O
InChI:   InChI=1/C5H6N2O3S/c8-3-1-2(4(9)10)6-5(11)7-3/h2H,1H2,(H,9,10)(H2,6,7,8,11)/t2-/m1/s1

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)=-3.42769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.18 g/mol  logS: -1.31621  SlogP: -0.7547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719977  Sterimol/B1: 2.55338  Sterimol/B2: 3.25731  Sterimol/B3: 3.31793
  Sterimol/B4: 5.40689  Sterimol/L: 10.561 
 
 Surface and Volume Properties
  Accessible surface: 329.279  Positive charged surface: 163.921  Negative charged surface: 165.359  Volume: 137.125
  Hydrophobic surface: 80.0844  Hydrophilic surface: 249.1946
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03266981
PUBCHEM-ZINC05426313