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


CHEMDIV-ZINC02713904

 MMsINC code: MMs00885288
Type: Neutral
Formula: C23H26N2O3S
SMILES:   S(c1c(nn(C(C)(C)C)c1OC(=O)c1ccc(OCC)cc1)C)c1ccccc1
InChI:   InChI=1/C23H26N2O3S/c1-6-27-18-14-12-17(13-15-18)22(26)28-21-20(29-19-10-8-7-9-11-19)16(2)24-25(21)23(3,4)5/h7-15H,6H2,1-5H3

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)=120.376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -6.65812  SlogP: 6.02712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113201  Sterimol/B1: 3.88492  Sterimol/B2: 4.46255  Sterimol/B3: 6.22128
  Sterimol/B4: 7.55748  Sterimol/L: 17.5019 
 
 Surface and Volume Properties
  Accessible surface: 694.78  Positive charged surface: 426.515  Negative charged surface: 268.264  Volume: 403
  Hydrophobic surface: 606.167  Hydrophilic surface: 88.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.