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


NCID-ZINC05007914

 MMsINC code: MMs02427225
Type: Neutral
Formula: C15H16OS
SMILES:   SCC(O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C15H16OS/c16-14(11-17)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,14-17H,11H2/t14-/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)=78.7842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.358 g/mol  logS: -3.84829  SlogP: 3.1092  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.282762  Sterimol/B1: 2.2655  Sterimol/B2: 3.5609  Sterimol/B3: 4.13684
  Sterimol/B4: 8.39904  Sterimol/L: 11.4148 
 
 Surface and Volume Properties
  Accessible surface: 467.632  Positive charged surface: 257.889  Negative charged surface: 209.743  Volume: 245.75
  Hydrophobic surface: 383.587  Hydrophilic surface: 84.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.