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


PUBCHEM-ZINC05901849

 MMsINC code: MMs03436448
Type: Neutral
Formula: C15H24O2S
SMILES:   [SH](=O)(=O)c1c(cc(cc1C(C)C)C(C)C)C(C)C
InChI:   InChI=1/C15H24O2S/c1-9(2)12-7-13(10(3)4)15(18(16)17)14(8-12)11(5)6/h7-11,18H,1-6H3

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)=70.0806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 268.421 g/mol  logS: -6.02308  SlogP: 4.0271  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.229602  Sterimol/B1: 2.36702  Sterimol/B2: 2.4731  Sterimol/B3: 4.92453
  Sterimol/B4: 8.04436  Sterimol/L: 10.6088 
 
 Surface and Volume Properties
  Accessible surface: 505.288  Positive charged surface: 322.158  Negative charged surface: 183.13  Volume: 275.75
  Hydrophobic surface: 326.225  Hydrophilic surface: 179.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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


MMs03436449
PUBCHEM-ZINC05901849