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


ASINEX-ZINC00127574

 MMsINC code: MMs00079539
Type: Neutral
Formula: C17H13N3O3S
SMILES:   s1c(cnc1NC(=O)c1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChI:   InChI=1/C17H13N3O3S/c21-16(13-6-8-14(9-7-13)20(22)23)19-17-18-11-15(24-17)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,18,19,21)

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)=82.6125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.375 g/mol  logS: -5.57232  SlogP: 3.89437  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.052053  Sterimol/B1: 2.33122  Sterimol/B2: 3.43086  Sterimol/B3: 4.98419
  Sterimol/B4: 5.67256  Sterimol/L: 18.4878 
 
 Surface and Volume Properties
  Accessible surface: 574.877  Positive charged surface: 277.075  Negative charged surface: 297.802  Volume: 299.375
  Hydrophobic surface: 429.611  Hydrophilic surface: 145.266
 
 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.