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


CHEMDIV-ZINC05085407

 MMsINC code: MMs00988737
Type: Neutral
Formula: C23H27N3O3S
SMILES:   s1c2cc(n(c2cc1)CC)C(=O)N1CCC(CC1)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C23H27N3O3S/c1-3-26-19-10-13-30-21(19)14-20(26)23(28)25-11-8-17(9-12-25)22(27)24-15-16-4-6-18(29-2)7-5-16/h4-7,10,13-14,17H,3,8-9,11-12,15H2,1-2H3,(H,24,27)

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)=72.4057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.553 g/mol  logS: -4.01132  SlogP: 4.4327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674996  Sterimol/B1: 2.23913  Sterimol/B2: 5.69082  Sterimol/B3: 6.4979
  Sterimol/B4: 6.57099  Sterimol/L: 18.4216 
 
 Surface and Volume Properties
  Accessible surface: 723.144  Positive charged surface: 470.032  Negative charged surface: 253.112  Volume: 409.75
  Hydrophobic surface: 619.929  Hydrophilic surface: 103.215
 
 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.