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


NCID-ZINC01658745

 MMsINC code: MMs02296548
Type: Neutral
Formula: C6H6N2O3S
SMILES:   s1ccc(NC(=O)N)c1C(O)=O
InChI:   InChI=1/C6H6N2O3S/c7-6(11)8-3-1-2-12-4(3)5(9)10/h1-2H,(H,9,10)(H3,7,8,11)

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)=2.81772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.191 g/mol  logS: -1.31025  SlogP: 0.9369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000919255  Sterimol/B1: 2.10493  Sterimol/B2: 2.27626  Sterimol/B3: 3.28621
  Sterimol/B4: 5.74142  Sterimol/L: 10.4775 
 
 Surface and Volume Properties
  Accessible surface: 341.129  Positive charged surface: 172.639  Negative charged surface: 168.49  Volume: 145.875
  Hydrophobic surface: 132.582  Hydrophilic surface: 208.547
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs02296549
NCID-ZINC01658745