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


ASINEX-ZINC04383943

 MMsINC code: MMs00328568
Type: Ionized
Formula: C14H13N2O3S-
SMILES:   S(CC(=O)[O-])C=1NC(=O)C(Cc2ccccc2)=C(N=1)C
InChI:   InChI=1/C14H14N2O3S/c1-9-11(7-10-5-3-2-4-6-10)13(19)16-14(15-9)20-8-12(17)18/h2-6H,7-8H2,1H3,(H,17,18)(H,15,16,19)/p-1

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)=14.4767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -4.11585  SlogP: 0.47197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.154184  Sterimol/B1: 1.969  Sterimol/B2: 3.00096  Sterimol/B3: 5.17994
  Sterimol/B4: 6.45268  Sterimol/L: 15.2278 
 
 Surface and Volume Properties
  Accessible surface: 508.699  Positive charged surface: 265.16  Negative charged surface: 243.539  Volume: 261.75
  Hydrophobic surface: 310.935  Hydrophilic surface: 197.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00328567
ASINEX-ZINC04383943