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


ASINEX-ZINC04475525

 MMsINC code: MMs00339476
Type: Ionized
Formula: C19H13N2O6S-
SMILES:   S(=O)(=O)([O-])c1oc(cc1)\C=N\NC(=O)C1c2c(Oc3c1cccc3)cccc2
InChI:   InChI=1/C19H14N2O6S/c22-19(21-20-11-12-9-10-17(26-12)28(23,24)25)18-13-5-1-3-7-15(13)27-16-8-4-2-6-14(16)18/h1-11,18H,(H,21,22)(H,23,24,25)/p-1/b20-11+

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)=106.9 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.387 g/mol  logS: -5.97545  SlogP: 2.5716  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0848576  Sterimol/B1: 2.45567  Sterimol/B2: 3.77746  Sterimol/B3: 4.93579
  Sterimol/B4: 9.79739  Sterimol/L: 16.9827 
 
 Surface and Volume Properties
  Accessible surface: 639.774  Positive charged surface: 292.721  Negative charged surface: 347.053  Volume: 333.875
  Hydrophobic surface: 439.257  Hydrophilic surface: 200.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs00339475
ASINEX-ZINC04475525