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


CHEMBRIDGE-ZINC01228052

 MMsINC code: MMs00691529
Type: Neutral
Formula: C12H17S-
SMILES:   [S-]c1cc(cc(C)c1C)C(C)(C)C
InChI:   InChI=1/C12H18S/c1-8-6-10(12(3,4)5)7-11(13)9(8)2/h6-7,13H,1-5H3/p-1

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)=40.3979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.334 g/mol  logS: -5.19063  SlogP: 3.50674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113863  Sterimol/B1: 2.40341  Sterimol/B2: 3.65683  Sterimol/B3: 3.65878
  Sterimol/B4: 7.70343  Sterimol/L: 11.3147 
 
 Surface and Volume Properties
  Accessible surface: 422.092  Positive charged surface: 240.711  Negative charged surface: 181.381  Volume: 216.625
  Hydrophobic surface: 313.196  Hydrophilic surface: 108.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  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


MMs00691530
CHEMBRIDGE-ZINC01228052