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


COMGENEX-ZINC04720571

 MMsINC code: MMs01155656
Type: Tautomer
Formula: C23H26N2O3S
SMILES:   S(C(C(OC)=O)C)c1ncc(n1CCC(c1ccccc1)c1ccccc1)CO
InChI:   InChI=1/C23H26N2O3S/c1-17(22(27)28-2)29-23-24-15-20(16-26)25(23)14-13-21(18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,15,17,21,26H,13-14,16H2,1-2H3/t17-/m0/s1

Download   format file 
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)=83.9133 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.538 g/mol  logS: -5.83917  SlogP: 4.784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206198  Sterimol/B1: 3.50939  Sterimol/B2: 6.80041  Sterimol/B3: 6.97067
  Sterimol/B4: 7.09066  Sterimol/L: 17.5653 
 
 Surface and Volume Properties
  Accessible surface: 699.552  Positive charged surface: 478.415  Negative charged surface: 221.137  Volume: 400.75
  Hydrophobic surface: 565.537  Hydrophilic surface: 134.015
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01155655
COMGENEX-ZINC04720571