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


CHEMDIV-ZINC02503248

 MMsINC code: MMs00882967
Type: Neutral
Formula: C20H31NO3S
SMILES:   S(=O)(=O)(C1CCCCC1N1CCOCC1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H31NO3S/c1-20(2,3)16-8-10-17(11-9-16)25(22,23)19-7-5-4-6-18(19)21-12-14-24-15-13-21/h8-11,18-19H,4-7,12-15H2,1-3H3/t18-,19-/m0/s1

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)=99.3754 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.538 g/mol  logS: -4.69044  SlogP: 3.4012  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854944  Sterimol/B1: 3.08181  Sterimol/B2: 3.92203  Sterimol/B3: 4.19568
  Sterimol/B4: 7.08306  Sterimol/L: 16.3934 
 
 Surface and Volume Properties
  Accessible surface: 603.503  Positive charged surface: 432.29  Negative charged surface: 171.214  Volume: 361.75
  Hydrophobic surface: 494.971  Hydrophilic surface: 108.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00882968
CHEMDIV-ZINC02503248