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


ENAMINE-ZINC03202192

 MMsINC code: MMs01304689
Type: Neutral
Formula: C21H27N3O4S
SMILES:   S(=O)(=O)(NC(=O)NC(C(N1CCOCC1)c1ccccc1)C)c1ccc(cc1)C
InChI:   InChI=1/C21H27N3O4S/c1-16-8-10-19(11-9-16)29(26,27)23-21(25)22-17(2)20(18-6-4-3-5-7-18)24-12-14-28-15-13-24/h3-11,17,20H,12-15H2,1-2H3,(H2,22,23,25)/t17-,20+/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)=52.5647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.53 g/mol  logS: -4.40968  SlogP: 2.54042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133942  Sterimol/B1: 2.67206  Sterimol/B2: 4.36373  Sterimol/B3: 7.28094
  Sterimol/B4: 7.54749  Sterimol/L: 17.2639 
 
 Surface and Volume Properties
  Accessible surface: 677.059  Positive charged surface: 427.554  Negative charged surface: 249.506  Volume: 390.125
  Hydrophobic surface: 542.337  Hydrophilic surface: 134.722
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01304690
ENAMINE-ZINC03202192