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


ASINEX-ZINC04177229

 MMsINC code: MMs00315355
Type: Neutral
Formula: C13H13N3O5S
SMILES:   s1c([N+](=O)[O-])cnc1NC(=O)Cc1cc(OC)c(OC)cc1
InChI:   InChI=1/C13H13N3O5S/c1-20-9-4-3-8(5-10(9)21-2)6-11(17)15-13-14-7-12(22-13)16(18)19/h3-5,7H,6H2,1-2H3,(H,14,15,17)

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)=83.4685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.329 g/mol  logS: -4.08996  SlogP: 2.24967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103888  Sterimol/B1: 2.16486  Sterimol/B2: 3.07627  Sterimol/B3: 5.15387
  Sterimol/B4: 7.33702  Sterimol/L: 17.5039 
 
 Surface and Volume Properties
  Accessible surface: 553.354  Positive charged surface: 354.661  Negative charged surface: 198.693  Volume: 272.75
  Hydrophobic surface: 387.651  Hydrophilic surface: 165.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.