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


CHEMDIV-ZINC06806230

 MMsINC code: MMs01033525
Type: Neutral
Formula: C22H23N3O3S
SMILES:   s1c2cc(ccc2nc1N1CCCCC1)C(=O)Nc1ccc(cc1)C(OCC)=O
InChI:   InChI=1/C22H23N3O3S/c1-2-28-21(27)15-6-9-17(10-7-15)23-20(26)16-8-11-18-19(14-16)29-22(24-18)25-12-4-3-5-13-25/h6-11,14H,2-5,12-13H2,1H3,(H,23,26)

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)=117.09 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -6.03222  SlogP: 4.7156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133004  Sterimol/B1: 2.28458  Sterimol/B2: 2.71779  Sterimol/B3: 3.72313
  Sterimol/B4: 6.54717  Sterimol/L: 24.2562 
 
 Surface and Volume Properties
  Accessible surface: 714.217  Positive charged surface: 459.189  Negative charged surface: 255.028  Volume: 384.375
  Hydrophobic surface: 580.041  Hydrophilic surface: 134.176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.