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


NCID-ZINC01679970

 MMsINC code: MMs02314448
Type: Neutral
Formula: C12H15IO2S
SMILES:   IC1CCCCC1S(=O)(=O)c1ccccc1
InChI:   InChI=1/C12H15IO2S/c13-11-8-4-5-9-12(11)16(14,15)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9H2/t11-,12-/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)=39.4638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.22 g/mol  logS: -4.28976  SlogP: 3.6264  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146171  Sterimol/B1: 3.08598  Sterimol/B2: 3.56015  Sterimol/B3: 4.54784
  Sterimol/B4: 6.19426  Sterimol/L: 12.4495 
 
 Surface and Volume Properties
  Accessible surface: 445.837  Positive charged surface: 224.681  Negative charged surface: 221.156  Volume: 245.875
  Hydrophobic surface: 403.574  Hydrophilic surface: 42.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.