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


ASINEX-ZINC05006027

 MMsINC code: MMs00433888
Type: Neutral
Formula: C17H12N2O3S
SMILES:   S\1\C(=C/c2ccccc2C(O)=O)\C(=O)N/C/1=N\c1ccccc1
InChI:   InChI=1/C17H12N2O3S/c20-15-14(10-11-6-4-5-9-13(11)16(21)22)23-17(19-15)18-12-7-2-1-3-8-12/h1-10H,(H,21,22)(H,18,19,20)/b14-10+

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)=67.1768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.36 g/mol  logS: -4.97869  SlogP: 3.2764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405069  Sterimol/B1: 2.19632  Sterimol/B2: 3.97852  Sterimol/B3: 4.49767
  Sterimol/B4: 5.21064  Sterimol/L: 15.8291 
 
 Surface and Volume Properties
  Accessible surface: 548.623  Positive charged surface: 279.042  Negative charged surface: 269.581  Volume: 285.25
  Hydrophobic surface: 354.766  Hydrophilic surface: 193.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00433889
ASINEX-ZINC05006027