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


ASINEX-ZINC03899209

 MMsINC code: MMs00292774
Type: Neutral
Formula: C11H8N2O3S
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=O)NC1=N
InChI:   InChI=1/C11H8N2O3S/c12-11-13-10(14)9(17-11)4-6-1-2-7-8(3-6)16-5-15-7/h1-4H,5H2,(H2,12,13,14)/b9-4+

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)=39.1729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.262 g/mol  logS: -3.24652  SlogP: 1.55397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328309  Sterimol/B1: 2.097  Sterimol/B2: 3.19609  Sterimol/B3: 3.36659
  Sterimol/B4: 4.57975  Sterimol/L: 14.8342 
 
 Surface and Volume Properties
  Accessible surface: 420.077  Positive charged surface: 242.347  Negative charged surface: 177.729  Volume: 206.5
  Hydrophobic surface: 192.992  Hydrophilic surface: 227.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.