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


ENAMINE-ZINC05689141

 MMsINC code: MMs01633475
Type: Neutral
Formula: C18H27N3O4S2
SMILES:   S(CC(=O)NC1CCCCC1C)c1ncc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C18H27N3O4S2/c1-14-4-2-3-5-16(14)20-17(22)13-26-18-7-6-15(12-19-18)27(23,24)21-8-10-25-11-9-21/h6-7,12,14,16H,2-5,8-11,13H2,1H3,(H,20,22)/t14-,16-/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)=51.8097 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.563 g/mol  logS: -3.50992  SlogP: 1.8895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505351  Sterimol/B1: 2.18715  Sterimol/B2: 4.7741  Sterimol/B3: 5.11952
  Sterimol/B4: 6.67742  Sterimol/L: 20.5465 
 
 Surface and Volume Properties
  Accessible surface: 677.436  Positive charged surface: 482.051  Negative charged surface: 195.386  Volume: 376.5
  Hydrophobic surface: 509.687  Hydrophilic surface: 167.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.