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


NCID-ZINC01666942

 MMsINC code: MMs02303077
Type: Neutral
Formula: C13H20S
SMILES:   S(CCCCCC)c1ccc(cc1)C
InChI:   InChI=1/C13H20S/c1-3-4-5-6-11-14-13-9-7-12(2)8-10-13/h7-10H,3-6,11H2,1-2H3

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)=24.0753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.369 g/mol  logS: -4.95484  SlogP: 4.66742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166719  Sterimol/B1: 2.37513  Sterimol/B2: 2.51138  Sterimol/B3: 3.36786
  Sterimol/B4: 4.52796  Sterimol/L: 17.2173 
 
 Surface and Volume Properties
  Accessible surface: 486.28  Positive charged surface: 323.295  Negative charged surface: 162.985  Volume: 234.5
  Hydrophobic surface: 427.688  Hydrophilic surface: 58.592
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.