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


PUBCHEM-ZINC05489539

 MMsINC code: MMs03284564
Type: Neutral
Formula: C15H12OS
SMILES:   s1c2c(cc1C(O)c1ccccc1)cccc2
InChI:   InChI=1/C15H12OS/c16-15(11-6-2-1-3-7-11)14-10-12-8-4-5-9-13(12)17-14/h1-10,15-16H/t15-/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)=55.8351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 240.326 g/mol  logS: -4.57715  SlogP: 4.0785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133891  Sterimol/B1: 2.27016  Sterimol/B2: 3.706  Sterimol/B3: 4.11027
  Sterimol/B4: 5.77193  Sterimol/L: 13.2821 
 
 Surface and Volume Properties
  Accessible surface: 449.451  Positive charged surface: 221.101  Negative charged surface: 223.076  Volume: 235.375
  Hydrophobic surface: 409.987  Hydrophilic surface: 39.464
 
 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.