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


PUBCHEM-ZINC05761670

 MMsINC code: MMs03374979
Type: Neutral
Formula: C12H18O3S
SMILES:   S(O)(=O)(=O)c1cccc(C(C)C)c1C(C)C
InChI:   InChI=1/C12H18O3S/c1-8(2)10-6-5-7-11(16(13,14)15)12(10)9(3)4/h5-9H,1-4H3,(H,13,14,15)

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)=85.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 242.339 g/mol  logS: -4.13022  SlogP: 2.6144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223772  Sterimol/B1: 2.41674  Sterimol/B2: 4.87807  Sterimol/B3: 4.9271
  Sterimol/B4: 4.94042  Sterimol/L: 11.7705 
 
 Surface and Volume Properties
  Accessible surface: 422.094  Positive charged surface: 234.743  Negative charged surface: 187.351  Volume: 226.875
  Hydrophobic surface: 251.675  Hydrophilic surface: 170.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03374980
PUBCHEM-ZINC05761670