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


PUBCHEM-ZINC00348862

 MMsINC code: MMs02660891
Type: Neutral
Formula: C19H22O2S
SMILES:   S(=O)(=O)(c1c(cc(cc1C)C)C)c1cc2CCCCc2cc1
InChI:   InChI=1/C19H22O2S/c1-13-10-14(2)19(15(3)11-13)22(20,21)18-9-8-16-6-4-5-7-17(16)12-18/h8-12H,4-7H2,1-3H3

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)=91.4352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.449 g/mol  logS: -6.02053  SlogP: 4.3234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141634  Sterimol/B1: 2.47142  Sterimol/B2: 3.62991  Sterimol/B3: 5.65459
  Sterimol/B4: 6.66455  Sterimol/L: 15.0006 
 
 Surface and Volume Properties
  Accessible surface: 542.703  Positive charged surface: 326.334  Negative charged surface: 216.369  Volume: 308.25
  Hydrophobic surface: 497.93  Hydrophilic surface: 44.773
 
 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: no related molecules available.