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


ENAMINE-ZINC03280447

 MMsINC code: MMs01347595
Type: Neutral
Formula: C21H23N3O4S2
SMILES:   s1c2c(CCCCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1
InChI:   InChI=1/C21H23N3O4S2/c22-14-18-17-7-2-1-3-8-19(17)29-21(18)23-20(25)15-5-4-6-16(13-15)30(26,27)24-9-11-28-12-10-24/h4-6,13H,1-3,7-12H2,(H,23,25)

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)=106.097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 445.564 g/mol  logS: -5.47988  SlogP: 3.16182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280885  Sterimol/B1: 2.49466  Sterimol/B2: 3.18981  Sterimol/B3: 4.15251
  Sterimol/B4: 8.35436  Sterimol/L: 19.8317 
 
 Surface and Volume Properties
  Accessible surface: 679.615  Positive charged surface: 432.594  Negative charged surface: 247.022  Volume: 392.25
  Hydrophobic surface: 518.549  Hydrophilic surface: 161.066
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.