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


ASINEX-ZINC00187649

 MMsINC code: MMs00087996
Type: Neutral
Formula: C10H7IN2OS
SMILES:   Ic1ccccc1C(=O)Nc1sccn1
InChI:   InChI=1/C10H7IN2OS/c11-8-4-2-1-3-7(8)9(14)13-10-12-5-6-15-10/h1-6H,(H,12,13,14)

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)=61.4996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.149 g/mol  logS: -3.81776  SlogP: 3  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.40442e-07  Sterimol/B1: 2.35471  Sterimol/B2: 2.36129  Sterimol/B3: 2.50767
  Sterimol/B4: 6.98186  Sterimol/L: 13.6719 
 
 Surface and Volume Properties
  Accessible surface: 428.493  Positive charged surface: 189.541  Negative charged surface: 238.951  Volume: 213.625
  Hydrophobic surface: 372.672  Hydrophilic surface: 55.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.