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


ENAMINE-ZINC05263821

 MMsINC code: MMs01604919
Type: Neutral
Formula: C19H24N3O3S+
SMILES:   S(CC(=O)N1CCC(CC1)C(OC)=O)c1[nH+]cc(n1C)-c1ccccc1
InChI:   InChI=1/C19H23N3O3S/c1-21-16(14-6-4-3-5-7-14)12-20-19(21)26-13-17(23)22-10-8-15(9-11-22)18(24)25-2/h3-7,12,15H,8-11,13H2,1-2H3/p+1

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)=35.362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.485 g/mol  logS: -4.66065  SlogP: 2.3691  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0523801  Sterimol/B1: 3.02576  Sterimol/B2: 3.31144  Sterimol/B3: 4.99775
  Sterimol/B4: 7.22726  Sterimol/L: 19.3718 
 
 Surface and Volume Properties
  Accessible surface: 663.74  Positive charged surface: 490.13  Negative charged surface: 173.61  Volume: 359.125
  Hydrophobic surface: 492.446  Hydrophilic surface: 171.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 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


MMs01604920
ENAMINE-ZINC05263821