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


PUBCHEM-ZINC05973719

 MMsINC code: MMs03469321
Type: Neutral
Formula: C13H15IOS
SMILES:   IC#CCSc1ccc(OCCCC)cc1
InChI:   InChI=1/C13H15IOS/c1-2-3-10-15-12-5-7-13(8-6-12)16-11-4-9-14/h5-8H,2-3,10-11H2,1H3

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)=34.0738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.232 g/mol  logS: -6.29333  SlogP: 4.35351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0142488  Sterimol/B1: 2.37526  Sterimol/B2: 2.37599  Sterimol/B3: 3.24797
  Sterimol/B4: 5.53591  Sterimol/L: 19.7553 
 
 Surface and Volume Properties
  Accessible surface: 549.9  Positive charged surface: 280.648  Negative charged surface: 269.252  Volume: 268
  Hydrophobic surface: 460.587  Hydrophilic surface: 89.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.