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


NCID-ZINC01673424

 MMsINC code: MMs02309309
Type: Neutral
Formula: C9H8INO2S
SMILES:   IC(C#N)CS(=O)(=O)c1ccccc1
InChI:   InChI=1/C9H8INO2S/c10-8(6-11)7-14(12,13)9-4-2-1-3-5-9/h1-5,8H,7H2/t8-/m0/s1

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)=28.98 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.138 g/mol  logS: -3.71121  SlogP: 2.20738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117427  Sterimol/B1: 3.51982  Sterimol/B2: 3.59832  Sterimol/B3: 4.12993
  Sterimol/B4: 4.23839  Sterimol/L: 12.6883 
 
 Surface and Volume Properties
  Accessible surface: 414.759  Positive charged surface: 153.328  Negative charged surface: 261.431  Volume: 207.625
  Hydrophobic surface: 302.087  Hydrophilic surface: 112.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.