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


ENAMINE-ZINC03431690

 MMsINC code: MMs01438069
Type: Neutral
Formula: C26H26N2O5S
SMILES:   S(=O)(=O)(N1c2c(CC1C)cccc2)c1cc(ccc1)C(OCC(=O)N(CC)c1ccccc1)
=O
InChI:   InChI=1/C26H26N2O5S/c1-3-27(22-12-5-4-6-13-22)25(29)18-33-26(30)21-11-9-14-23(17-21)34(31,32)28-19(2)16-20-10-7-8-15-24(20)28/h4-15,17,19H,3,16,18H2,1-2H3/t19-/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)=130.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 478.569 g/mol  logS: -6.23276  SlogP: 4.03637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0542395  Sterimol/B1: 2.45104  Sterimol/B2: 4.17998  Sterimol/B3: 6.3594
  Sterimol/B4: 7.63139  Sterimol/L: 20.6868 
 
 Surface and Volume Properties
  Accessible surface: 766.267  Positive charged surface: 432.503  Negative charged surface: 333.764  Volume: 446
  Hydrophobic surface: 613.828  Hydrophilic surface: 152.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.