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


ENAMINE-ZINC03231467

 MMsINC code: MMs01319336
Type: Ionized
Formula: C23H31N2O2S+
SMILES:   S(CC(=O)NC(C([NH+]1CCOCC1)c1ccccc1)C)c1cc(ccc1C)C
InChI:   InChI=1/C23H30N2O2S/c1-17-9-10-18(2)21(15-17)28-16-22(26)24-19(3)23(20-7-5-4-6-8-20)25-11-13-27-14-12-25/h4-10,15,19,23H,11-14,16H2,1-3H3,(H,24,26)/p+1/t19-,23-/m0/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)=93.1825 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.579 g/mol  logS: -5.47333  SlogP: 2.65214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12415  Sterimol/B1: 3.42616  Sterimol/B2: 4.62129  Sterimol/B3: 4.66572
  Sterimol/B4: 8.24662  Sterimol/L: 16.317 
 
 Surface and Volume Properties
  Accessible surface: 695.177  Positive charged surface: 480.039  Negative charged surface: 215.138  Volume: 412
  Hydrophobic surface: 614.042  Hydrophilic surface: 81.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01319335
ENAMINE-ZINC03231467