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


ASINEX-ZINC06658398

 MMsINC code: MMs00441806
Type: Neutral
Formula: C9H9NO6S
SMILES:   S1(OC(CO1)COc1ccc([N+](=O)[O-])cc1)=O
InChI:   InChI=1/C9H9NO6S/c11-10(12)7-1-3-8(4-2-7)14-5-9-6-15-17(13)16-9/h1-4,9H,5-6H2/t9-,17-/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)=73.9124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.238 g/mol  logS: -3.1441  SlogP: 0.9677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.023606  Sterimol/B1: 2.62506  Sterimol/B2: 2.80144  Sterimol/B3: 3.24281
  Sterimol/B4: 4.84398  Sterimol/L: 14.4734 
 
 Surface and Volume Properties
  Accessible surface: 433.716  Positive charged surface: 220.891  Negative charged surface: 212.825  Volume: 198.875
  Hydrophobic surface: 238.975  Hydrophilic surface: 194.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.