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


CHEMBRIDGE-ZINC02727544

 MMsINC code: MMs00714024
Type: Neutral
Formula: C14H23NOS
SMILES:   s1cccc1CC(=O)N(CCCC)CCCC
InChI:   InChI=1/C14H23NOS/c1-3-5-9-15(10-6-4-2)14(16)12-13-8-7-11-17-13/h7-8,11H,3-6,9-10,12H2,1-2H3

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)=25.1527 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.41 g/mol  logS: -3.38156  SlogP: 3.71937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102298  Sterimol/B1: 2.39363  Sterimol/B2: 3.20474  Sterimol/B3: 3.45325
  Sterimol/B4: 10.1795  Sterimol/L: 14.2177 
 
 Surface and Volume Properties
  Accessible surface: 536.675  Positive charged surface: 350.617  Negative charged surface: 186.058  Volume: 274.75
  Hydrophobic surface: 470.289  Hydrophilic surface: 66.386
 
 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.