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


IFLAB-ZINC02458615

 MMsINC code: MMs01991434
Type: Neutral
Formula: C9H6N2O4S
SMILES:   s1c(ccc1C(O)=O)C=1NC(=O)NC(=O)C=1
InChI:   InChI=1/C9H6N2O4S/c12-7-3-4(10-9(15)11-7)5-1-2-6(16-5)8(13)14/h1-3H,(H,13,14)(H2,10,11,12,15)

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)=-12.1235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.223 g/mol  logS: -2.40874  SlogP: 0.6266  Reactive groups: 0
 
 Topological Properties
  Globularity: 4.26841e-07  Sterimol/B1: 2.18203  Sterimol/B2: 2.18797  Sterimol/B3: 2.42441
  Sterimol/B4: 5.66766  Sterimol/L: 13.0283 
 
 Surface and Volume Properties
  Accessible surface: 395.877  Positive charged surface: 173.135  Negative charged surface: 222.742  Volume: 186.625
  Hydrophobic surface: 144.876  Hydrophilic surface: 251.001
 
 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


MMs01991435
IFLAB-ZINC02458615