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


PUBCHEM-ZINC02040914

 MMsINC code: MMs02862947
Type: Neutral
Formula: C16H10S
SMILES:   s1c2c3c(cc4c(c3)cccc4)ccc2cc1
InChI:   InChI=1/C16H10S/c1-2-4-13-10-15-14(9-12(13)3-1)6-5-11-7-8-17-16(11)15/h1-10H

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)=62.263 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.322 g/mol  logS: -6.64107  SlogP: 5.2077  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.63353e-07  Sterimol/B1: 2.18497  Sterimol/B2: 2.18503  Sterimol/B3: 4.44288
  Sterimol/B4: 4.68112  Sterimol/L: 13.6199 
 
 Surface and Volume Properties
  Accessible surface: 440.225  Positive charged surface: 187.289  Negative charged surface: 225.258  Volume: 228.125
  Hydrophobic surface: 440.225  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.