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


NCID-ZINC04984589

 MMsINC code: MMs02424435
Type: Neutral
Formula: C7H7N3O2S
SMILES:   S(=O)(=O)(N=[N+]=[N-])c1ccc(cc1)C
InChI:   InChI=1/C7H7N3O2S/c1-6-2-4-7(5-3-6)13(11,12)10-9-8/h2-5H,1H3

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)=15.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.218 g/mol  logS: -2.27753  SlogP: 1.99402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0559043  Sterimol/B1: 2.77612  Sterimol/B2: 3.2554  Sterimol/B3: 3.61709
  Sterimol/B4: 3.61841  Sterimol/L: 12.8567 
 
 Surface and Volume Properties
  Accessible surface: 371.316  Positive charged surface: 135.613  Negative charged surface: 235.703  Volume: 160.875
  Hydrophobic surface: 217.98  Hydrophilic surface: 153.336
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.