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


MAYBRIDGE-ZINC04344375

 MMsINC code: MMs02169766
Type: Neutral
Formula: C7H7N3O4S
SMILES:   s1c(NC(=O)C)c(cc1[N+](=O)[O-])C(=O)N
InChI:   InChI=1/C7H7N3O4S/c1-3(11)9-7-4(6(8)12)2-5(15-7)10(13)14/h2H,1H3,(H2,8,12)(H,9,11)

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)=36.1505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.216 g/mol  logS: -2.91295  SlogP: 0.7136  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00998684  Sterimol/B1: 2.17912  Sterimol/B2: 2.51216  Sterimol/B3: 5.0417
  Sterimol/B4: 5.44084  Sterimol/L: 12.1446 
 
 Surface and Volume Properties
  Accessible surface: 386.784  Positive charged surface: 173.388  Negative charged surface: 213.396  Volume: 176.375
  Hydrophobic surface: 159.535  Hydrophilic surface: 227.249
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.