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


PUBCHEM-ZINC02571302

 MMsINC code: MMs02902859
Type: Neutral
Formula: C15H14S
SMILES:   s1c2c(c3c1cccc3)cccc2CCC
InChI:   InChI=1/C15H14S/c1-2-6-11-7-5-9-13-12-8-3-4-10-14(12)16-15(11)13/h3-5,7-10H,2,6H2,1H3

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)=43.8119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.343 g/mol  logS: -5.9229  SlogP: 5.00697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0336286  Sterimol/B1: 2.44186  Sterimol/B2: 3.08272  Sterimol/B3: 3.1958
  Sterimol/B4: 6.99023  Sterimol/L: 13.7085 
 
 Surface and Volume Properties
  Accessible surface: 441.856  Positive charged surface: 244.16  Negative charged surface: 187.754  Volume: 231.25
  Hydrophobic surface: 418.532  Hydrophilic surface: 23.324
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.