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


ENAMINE-ZINC06205428

 MMsINC code: MMs01659695
Type: Neutral
Formula: C23H26N2O2S
SMILES:   S(C(C(=O)N(Cc1ccccc1)CC)C)c1nc2c(ccc(OC)c2)c(c1)C
InChI:   InChI=1/C23H26N2O2S/c1-5-25(15-18-9-7-6-8-10-18)23(26)17(3)28-22-13-16(2)20-12-11-19(27-4)14-21(20)24-22/h6-14,17H,5,15H2,1-4H3/t17-/m1/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)=105.436 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.539 g/mol  logS: -6.31928  SlogP: 5.34752  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733315  Sterimol/B1: 2.41443  Sterimol/B2: 3.85863  Sterimol/B3: 5.17064
  Sterimol/B4: 9.00487  Sterimol/L: 17.6138 
 
 Surface and Volume Properties
  Accessible surface: 671.294  Positive charged surface: 414.659  Negative charged surface: 251.658  Volume: 391.125
  Hydrophobic surface: 556.382  Hydrophilic surface: 114.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.