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


ENAMINE-ZINC06609855

 MMsINC code: MMs01686171
Type: Neutral
Formula: C21H26N2O3S
SMILES:   s1cc(cc1)CC(=O)N(CC1OCCC1)CC(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C21H26N2O3S/c1-15-5-3-7-19(16(15)2)22-20(24)13-23(12-18-6-4-9-26-18)21(25)11-17-8-10-27-14-17/h3,5,7-8,10,14,18H,4,6,9,11-13H2,1-2H3,(H,22,24)/t18-/m0/s1

Download   format file 
Drug Similarity  |  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)=116.72 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.516 g/mol  logS: -4.46608  SlogP: 3.55371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627567  Sterimol/B1: 3.51786  Sterimol/B2: 3.78348  Sterimol/B3: 5.1728
  Sterimol/B4: 8.07572  Sterimol/L: 16.8239 
 
 Surface and Volume Properties
  Accessible surface: 672.033  Positive charged surface: 420.587  Negative charged surface: 251.446  Volume: 377.25
  Hydrophobic surface: 619.261  Hydrophilic surface: 52.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.