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


CHEMBRIDGE-ZINC01142616

 MMsINC code: MMs00670426
Type: Neutral
Formula: C13H12INOS2
SMILES:   Ic1cc(C)c(NC(=O)CSc2sccc2)cc1
InChI:   InChI=1/C13H12INOS2/c1-9-7-10(14)4-5-11(9)15-12(16)8-18-13-3-2-6-17-13/h2-7H,8H2,1H3,(H,15,16)

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)=61.7014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.281 g/mol  logS: -5.51971  SlogP: 4.39192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119358  Sterimol/B1: 1.9737  Sterimol/B2: 2.36666  Sterimol/B3: 2.8454
  Sterimol/B4: 6.73102  Sterimol/L: 18.1785 
 
 Surface and Volume Properties
  Accessible surface: 534.747  Positive charged surface: 222.911  Negative charged surface: 311.835  Volume: 275.5
  Hydrophobic surface: 466.654  Hydrophilic surface: 68.093
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.