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


PUBCHEM-ZINC06825089

 MMsINC code: MMs03869438
Type: Neutral
Formula: C24H29N3O2S
SMILES:   s1cc(nc1-c1ccccc1)-c1n(CC(C)C)c(C)c(c1)C(=O)NCC1OCCC1
InChI:   InChI=1/C24H29N3O2S/c1-16(2)14-27-17(3)20(23(28)25-13-19-10-7-11-29-19)12-22(27)21-15-30-24(26-21)18-8-5-4-6-9-18/h4-6,8-9,12,15-16,19H,7,10-11,13-14H2,1-3H3,(H,25,28)/t19-/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)=98.7572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.581 g/mol  logS: -5.52667  SlogP: 5.41822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352705  Sterimol/B1: 2.25109  Sterimol/B2: 2.54539  Sterimol/B3: 4.45738
  Sterimol/B4: 13.3719  Sterimol/L: 16.3973 
 
 Surface and Volume Properties
  Accessible surface: 731.891  Positive charged surface: 462.28  Negative charged surface: 269.611  Volume: 419.875
  Hydrophobic surface: 622.989  Hydrophilic surface: 108.902
 
 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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.