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


ASINEX-ZINC04838573

 MMsINC code: MMs00376734
Type: Neutral
Formula: C11H8N4O5S
SMILES:   s1ccnc1NC(=O)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1
InChI:   InChI=1/C11H8N4O5S/c1-6-8(14(17)18)4-7(5-9(6)15(19)20)10(16)13-11-12-2-3-21-11/h2-5H,1H3,(H,12,13,16)

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)=111.92 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.274 g/mol  logS: -4.56717  SlogP: 2.52022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00421696  Sterimol/B1: 2.17213  Sterimol/B2: 2.51054  Sterimol/B3: 4.93144
  Sterimol/B4: 5.64481  Sterimol/L: 14.6545 
 
 Surface and Volume Properties
  Accessible surface: 474.615  Positive charged surface: 195.111  Negative charged surface: 279.504  Volume: 234.5
  Hydrophobic surface: 262.078  Hydrophilic surface: 212.537
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.