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


ASINEX-ZINC05007496

 MMsINC code: MMs00434787
Type: Ionized
Formula: C15H9N2O4S-
SMILES:   S1\C(=C\c2oc(cc2)-c2cc(ccc2)C(=O)[O-])\C(=O)NC1=N
InChI:   InChI=1/C15H10N2O4S/c16-15-17-13(18)12(22-15)7-10-4-5-11(21-10)8-2-1-3-9(6-8)14(19)20/h1-7H,(H,19,20)(H2,16,17,18)/p-1/b12-7+

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)=16.8716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.313 g/mol  logS: -5.66802  SlogP: 1.44877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0199535  Sterimol/B1: 2.83874  Sterimol/B2: 3.09373  Sterimol/B3: 5.43044
  Sterimol/B4: 5.93424  Sterimol/L: 14.7367 
 
 Surface and Volume Properties
  Accessible surface: 509.067  Positive charged surface: 231.368  Negative charged surface: 277.698  Volume: 266.25
  Hydrophobic surface: 250.332  Hydrophilic surface: 258.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00434786
ASINEX-ZINC05007496