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


APOLLO-ZINC03885128

 MMsINC code: MMs00056546
Type: Ionized
Formula: C6H6N3O4S-
SMILES:   S(=O)([O-])(=[NH])c1cc([N+](=O)[O-])c(N)cc1
InChI:   InChI=1/C6H6N3O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,7H2,(H-,8,12,13)/q-1

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)=48.791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.197 g/mol  logS: -2.14699  SlogP: 0.1486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577775  Sterimol/B1: 2.65638  Sterimol/B2: 2.87088  Sterimol/B3: 3.3225
  Sterimol/B4: 6.34096  Sterimol/L: 10.4938 
 
 Surface and Volume Properties
  Accessible surface: 351.973  Positive charged surface: 128.483  Negative charged surface: 223.489  Volume: 160
  Hydrophobic surface: 124.061  Hydrophilic surface: 227.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 0  Acid groups: 3  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:  
   
Parent related molecule:


MMs00056545
APOLLO-ZINC03885128