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


CHEMDIV-ZINC00008011

 MMsINC code: MMs00829194
Type: Neutral
Formula: C19H25NO3S
SMILES:   S(=O)(=O)(Nc1cc(C(C)C)c(O)c(c1)C(C)C)c1ccc(cc1)C
InChI:   InChI=1/C19H25NO3S/c1-12(2)17-10-15(11-18(13(3)4)19(17)21)20-24(22,23)16-8-6-14(5)7-9-16/h6-13,20-21H,1-5H3

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)=54.2702 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.479 g/mol  logS: -5.54051  SlogP: 4.74822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.212937  Sterimol/B1: 2.3947  Sterimol/B2: 5.03208  Sterimol/B3: 6.1153
  Sterimol/B4: 6.34968  Sterimol/L: 14.7571 
 
 Surface and Volume Properties
  Accessible surface: 580.38  Positive charged surface: 368.699  Negative charged surface: 211.681  Volume: 341.875
  Hydrophobic surface: 395.609  Hydrophilic surface: 184.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.