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


PUBCHEM-ZINC06815966

 MMsINC code: MMs03866506
Type: Neutral
Formula: C15H12S
SMILES:   s1c2c(cc1-c1cc(ccc1)C)cccc2
InChI:   InChI=1/C15H12S/c1-11-5-4-7-12(9-11)15-10-13-6-2-3-8-14(13)16-15/h2-10H,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)=52.4257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.327 g/mol  logS: -5.75441  SlogP: 4.87672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00432344  Sterimol/B1: 2.19455  Sterimol/B2: 2.51226  Sterimol/B3: 2.63404
  Sterimol/B4: 5.9866  Sterimol/L: 14.2804 
 
 Surface and Volume Properties
  Accessible surface: 447.094  Positive charged surface: 218.318  Negative charged surface: 223.445  Volume: 227.25
  Hydrophobic surface: 447.094  Hydrophilic surface: 0
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.