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


ENAMINE-ZINC06587052

 MMsINC code: MMs01678832
Type: Tautomer
Formula: C23H29N3O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)CC(=O)NCC(C)c1ccccc1)\C=C\c1ccccc1
InChI:   InChI=1/C23H29N3O3S/c1-20(22-10-6-3-7-11-22)18-24-23(27)19-25-13-15-26(16-14-25)30(28,29)17-12-21-8-4-2-5-9-21/h2-12,17,20H,13-16,18-19H2,1H3,(H,24,27)/b17-12+/t20-/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)=108.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -3.76549  SlogP: 2.5246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709926  Sterimol/B1: 2.82238  Sterimol/B2: 4.07794  Sterimol/B3: 5.6017
  Sterimol/B4: 7.64765  Sterimol/L: 20.1398 
 
 Surface and Volume Properties
  Accessible surface: 747.223  Positive charged surface: 468.439  Negative charged surface: 278.784  Volume: 414.125
  Hydrophobic surface: 629.087  Hydrophilic surface: 118.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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:


MMs01678831
ENAMINE-ZINC06587052