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


PUBCHEM-ZINC04790267

 MMsINC code: MMs03171667
Type: Neutral
Formula: C14H22OS
SMILES:   S(=O)(C(CCCCCC)C)c1ccccc1
InChI:   InChI=1/C14H22OS/c1-3-4-5-7-10-13(2)16(15)14-11-8-6-9-12-14/h6,8-9,11-13H,3-5,7,10H2,1-2H3/t13-,16-/m1/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)=37.1734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 238.395 g/mol  logS: -4.59212  SlogP: 4.1531  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0398772  Sterimol/B1: 2.93879  Sterimol/B2: 3.0544  Sterimol/B3: 3.11361
  Sterimol/B4: 5.36058  Sterimol/L: 17.0363 
 
 Surface and Volume Properties
  Accessible surface: 501.604  Positive charged surface: 349.368  Negative charged surface: 152.236  Volume: 257.375
  Hydrophobic surface: 424.795  Hydrophilic surface: 76.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.