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


ASINEX-ZINC04854648

 MMsINC code: MMs00383557
Type: Neutral
Formula: C10H12N4O5S
SMILES:   S(=O)(=O)(NN)c1cc([N+](=O)[O-])c(N2CCCC2=O)cc1
InChI:   InChI=1/C10H12N4O5S/c11-12-20(18,19)7-3-4-8(9(6-7)14(16)17)13-5-1-2-10(13)15/h3-4,6,12H,1-2,5,11H2

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)=106.908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.295 g/mol  logS: -2.71028  SlogP: -0.1264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10488  Sterimol/B1: 2.44244  Sterimol/B2: 3.30099  Sterimol/B3: 4.21695
  Sterimol/B4: 6.55439  Sterimol/L: 13.1888 
 
 Surface and Volume Properties
  Accessible surface: 470.733  Positive charged surface: 249.52  Negative charged surface: 221.213  Volume: 233.875
  Hydrophobic surface: 218.008  Hydrophilic surface: 252.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.