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


PUBCHEM-ZINC04866734

 MMsINC code: MMs03179729
Type: Neutral
Formula: C17H26N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)N1CCCCCC1)CC)c1ccc(OC)cc1
InChI:   InChI=1/C17H26N2O4S/c1-3-19(14-17(20)18-12-6-4-5-7-13-18)24(21,22)16-10-8-15(23-2)9-11-16/h8-11H,3-7,12-14H2,1-2H3

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)=65.4215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.471 g/mol  logS: -2.69853  SlogP: 2.1084  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0892102  Sterimol/B1: 2.38525  Sterimol/B2: 2.60296  Sterimol/B3: 6.07958
  Sterimol/B4: 6.47896  Sterimol/L: 17.3092 
 
 Surface and Volume Properties
  Accessible surface: 589.367  Positive charged surface: 411.72  Negative charged surface: 177.647  Volume: 336.5
  Hydrophobic surface: 488.999  Hydrophilic surface: 100.368
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.