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


ENAMINE-ZINC03307216

 MMsINC code: MMs01361878
Type: Neutral
Formula: C21H27N3O5S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(NC(=S)N(CC(O)c2cc(O)ccc2)CC)cc1
InChI:   InChI=1/C21H27N3O5S2/c1-2-23(15-20(26)16-4-3-5-18(25)14-16)21(30)22-17-6-8-19(9-7-17)31(27,28)24-10-12-29-13-11-24/h3-9,14,20,25-26H,2,10-13,15H2,1H3,(H,22,30)/t20-/m1/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)=134.739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.595 g/mol  logS: -4.51144  SlogP: 2.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427652  Sterimol/B1: 2.57148  Sterimol/B2: 2.65285  Sterimol/B3: 5.58099
  Sterimol/B4: 8.44349  Sterimol/L: 21.4567 
 
 Surface and Volume Properties
  Accessible surface: 731.891  Positive charged surface: 461.676  Negative charged surface: 270.215  Volume: 418.875
  Hydrophobic surface: 524.069  Hydrophilic surface: 207.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.