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


IFLAB-ZINC00936720

 MMsINC code: MMs01980540
Type: Neutral
Formula: C11H8N4O3S
SMILES:   S=C1NN=CC(=O)N1\N=C\c1ccc(cc1)C(O)=O
InChI:   InChI=1/C11H8N4O3S/c16-9-6-12-14-11(19)15(9)13-5-7-1-3-8(4-2-7)10(17)18/h1-6H,(H,14,19)(H,17,18)/b13-5+

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)=95.9454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.276 g/mol  logS: -3.30366  SlogP: 0.4212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489169  Sterimol/B1: 2.37197  Sterimol/B2: 3.30999  Sterimol/B3: 4.09102
  Sterimol/B4: 5.92258  Sterimol/L: 15.2784 
 
 Surface and Volume Properties
  Accessible surface: 470.307  Positive charged surface: 238.422  Negative charged surface: 231.885  Volume: 230
  Hydrophobic surface: 171.24  Hydrophilic surface: 299.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs01980541
IFLAB-ZINC00936720