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


PUBCHEM-ZINC02583649

 MMsINC code: MMs02904442
Type: Neutral
Formula: C14H12S
SMILES:   s1c2c(c3c1cc(cc3)C)cccc2C
InChI:   InChI=1/C14H12S/c1-9-6-7-11-12-5-3-4-10(2)14(12)15-13(11)8-9/h3-8H,1-2H3

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)=47.1751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.316 g/mol  logS: -5.36638  SlogP: 4.67134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111294  Sterimol/B1: 2.51202  Sterimol/B2: 2.51298  Sterimol/B3: 3.48285
  Sterimol/B4: 4.89937  Sterimol/L: 13.0232 
 
 Surface and Volume Properties
  Accessible surface: 422.746  Positive charged surface: 218.394  Negative charged surface: 193.705  Volume: 216.625
  Hydrophobic surface: 422.746  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.