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


ENAMINE-ZINC05867676

 MMsINC code: MMs01643871
Type: Ionized
Formula: C21H28N3O4S+
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)C[NH2+]C(C)c2ccccc2)c(cc1)C
InChI:   InChI=1/C21H27N3O4S/c1-16-8-9-19(29(26,27)24-10-12-28-13-11-24)14-20(16)23-21(25)15-22-17(2)18-6-4-3-5-7-18/h3-9,14,17,22H,10-13,15H2,1-2H3,(H,23,25)/p+1/t17-/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)=67.929 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.538 g/mol  logS: -3.79014  SlogP: 1.37452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698137  Sterimol/B1: 2.19957  Sterimol/B2: 3.20647  Sterimol/B3: 5.03613
  Sterimol/B4: 10.0465  Sterimol/L: 17.476 
 
 Surface and Volume Properties
  Accessible surface: 708.073  Positive charged surface: 463.748  Negative charged surface: 244.326  Volume: 402.75
  Hydrophobic surface: 560.534  Hydrophilic surface: 147.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:  
   
Parent related molecule:


MMs01643870
ENAMINE-ZINC05867676