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


CHEMBRIDGE-ZINC00457073

 MMsINC code: MMs00621378
Type: Neutral
Formula: C11H9IN2OS
SMILES:   Ic1ccc(cc1)C(=O)Nc1scc(n1)C
InChI:   InChI=1/C11H9IN2OS/c1-7-6-16-11(13-7)14-10(15)8-2-4-9(12)5-3-8/h2-6H,1H3,(H,13,14,15)

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)=45.1631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.176 g/mol  logS: -4.13115  SlogP: 3.30842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00443175  Sterimol/B1: 2.35702  Sterimol/B2: 2.512  Sterimol/B3: 3.07426
  Sterimol/B4: 4.88668  Sterimol/L: 16.5026 
 
 Surface and Volume Properties
  Accessible surface: 474.044  Positive charged surface: 197.111  Negative charged surface: 276.933  Volume: 232.875
  Hydrophobic surface: 404.465  Hydrophilic surface: 69.579
 
 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.