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


NCID-ZINC01683090

 MMsINC code: MMs02316688
Type: Neutral
Formula: C13H12S
SMILES:   S(CC=C)c1c2c(ccc1)cccc2
InChI:   InChI=1/C13H12S/c1-2-10-14-13-9-5-7-11-6-3-4-8-12(11)13/h2-9H,1,10H2

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)=51.0153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.305 g/mol  logS: -4.78039  SlogP: 4.1179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0252331  Sterimol/B1: 2.35524  Sterimol/B2: 3.33188  Sterimol/B3: 4.0625
  Sterimol/B4: 5.59134  Sterimol/L: 13.7512 
 
 Surface and Volume Properties
  Accessible surface: 420.597  Positive charged surface: 210.825  Negative charged surface: 198.958  Volume: 208.25
  Hydrophobic surface: 338.902  Hydrophilic surface: 81.695
 
 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.