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


MAYBRIDGE-ZINC00173149

 MMsINC code: MMs02147005
Type: Neutral
Formula: C9H12INO2S
SMILES:   Ic1cc(C)c(cc1S(=O)(=O)NC)C
InChI:   InChI=1/C9H12INO2S/c1-6-4-8(10)9(5-7(6)2)14(12,13)11-3/h4-5,11H,1-3H3

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)=22.3112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.17 g/mol  logS: -3.16222  SlogP: 1.81614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137271  Sterimol/B1: 2.27422  Sterimol/B2: 3.62734  Sterimol/B3: 3.98125
  Sterimol/B4: 7.1338  Sterimol/L: 10.8831 
 
 Surface and Volume Properties
  Accessible surface: 419.407  Positive charged surface: 216.518  Negative charged surface: 202.889  Volume: 215.5
  Hydrophobic surface: 343.496  Hydrophilic surface: 75.911
 
 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.