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


NCID-ZINC01676009

 MMsINC code: MMs02311290
Type: Neutral
Formula: C5H4N2O3S
SMILES:   S=C1NC(=O)NC(=C1)C(O)=O
InChI:   InChI=1/C5H4N2O3S/c8-4(9)2-1-3(11)7-5(10)6-2/h1H,(H,8,9)(H2,6,7,10,11)

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)=-13.9117 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.164 g/mol  logS: -1.96097  SlogP: -0.4049  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.85336e-07  Sterimol/B1: 2.33248  Sterimol/B2: 2.33352  Sterimol/B3: 3.35094
  Sterimol/B4: 5.45531  Sterimol/L: 10.2949 
 
 Surface and Volume Properties
  Accessible surface: 310.171  Positive charged surface: 136.869  Negative charged surface: 173.302  Volume: 130
  Hydrophobic surface: 34.9848  Hydrophilic surface: 275.1862
 
 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


MMs02311291
NCID-ZINC01676009