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


ENAMINE-ZINC04846012

 MMsINC code: MMs01557046
Type: Neutral
Formula: C20H24N3O3S+
SMILES:   s1cccc1C(=O)C1C(N(CC[NH+](CC)CC)C(=O)C1=O)c1ccncc1
InChI:   InChI=1/C20H23N3O3S/c1-3-22(4-2)11-12-23-17(14-7-9-21-10-8-14)16(19(25)20(23)26)18(24)15-6-5-13-27-15/h5-10,13,16-17H,3-4,11-12H2,1-2H3/p+1/t16-,17+/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)=63.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.496 g/mol  logS: -2.83739  SlogP: 1.1148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110661  Sterimol/B1: 2.46704  Sterimol/B2: 4.12371  Sterimol/B3: 4.46757
  Sterimol/B4: 9.33531  Sterimol/L: 16.5891 
 
 Surface and Volume Properties
  Accessible surface: 628.107  Positive charged surface: 385.76  Negative charged surface: 242.348  Volume: 370.75
  Hydrophobic surface: 449.767  Hydrophilic surface: 178.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:  
   

Ions/Tautomers related molecules


MMs01557047
ENAMINE-ZINC04846012