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


ASINEX-ZINC04138969

 MMsINC code: MMs00309924
Type: Ionized
Formula: C16H11N2O5S-
SMILES:   s1cc(nc1Nc1cc(O)c(cc1)C(=O)[O-])-c1ccc(O)cc1O
InChI:   InChI=1/C16H12N2O5S/c19-9-2-4-10(14(21)6-9)12-7-24-16(18-12)17-8-1-3-11(15(22)23)13(20)5-8/h1-7,19-21H,(H,17,18)(H,22,23)/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)=26.4872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.339 g/mol  logS: -4.01575  SlogP: 2.034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00859434  Sterimol/B1: 2.43925  Sterimol/B2: 2.5366  Sterimol/B3: 2.94931
  Sterimol/B4: 5.8116  Sterimol/L: 18.8292 
 
 Surface and Volume Properties
  Accessible surface: 537.139  Positive charged surface: 252.288  Negative charged surface: 284.851  Volume: 284.875
  Hydrophobic surface: 313.33  Hydrophilic surface: 223.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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:


MMs00309923
ASINEX-ZINC04138969