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


ASINEX-ZINC00369594

 MMsINC code: MMs00125376
Type: Neutral
Formula: C12H12N2O5S
SMILES:   S1CC(N(C(=O)C)C1c1ccc([N+](=O)[O-])cc1)C(O)=O
InChI:   InChI=1/C12H12N2O5S/c1-7(15)13-10(12(16)17)6-20-11(13)8-2-4-9(5-3-8)14(18)19/h2-5,10-11H,6H2,1H3,(H,16,17)/t10-,11-/m0/s1

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)=78.9767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.303 g/mol  logS: -3.2399  SlogP: 1.7374  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188699  Sterimol/B1: 2.54876  Sterimol/B2: 3.15885  Sterimol/B3: 4.85164
  Sterimol/B4: 6.79209  Sterimol/L: 14.0778 
 
 Surface and Volume Properties
  Accessible surface: 462.115  Positive charged surface: 215.516  Negative charged surface: 246.598  Volume: 243.875
  Hydrophobic surface: 233.936  Hydrophilic surface: 228.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00125377
ASINEX-ZINC00369594