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


PUBCHEM-ZINC02761978

MMsINC code: MMs02918835

Type: Neutral
Formula: C23H24N2O3S
SMILES:   s1c(C)c(-c2ccc(cc2)CCC)c(C(OCC)=O)c1NC(=O)c1ccncc1
InChI:   InChI=1/C23H24N2O3S/c1-4-6-16-7-9-17(10-8-16)19-15(3)29-22(20(19)23(27)28-5-2)25-21(26)18-11-13-24-14-12-18/h7-14H,4-6H2,1-3H3,(H,25,26)

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)=92.0835 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.522 g/mol  logS: -7.01481  SlogP: 5.49999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433479  Sterimol/B1: 2.45455  Sterimol/B2: 4.41172  Sterimol/B3: 5.31271
  Sterimol/B4: 7.57202  Sterimol/L: 20.1496 
 
 Surface and Volume Properties
  Accessible surface: 706.152  Positive charged surface: 451.101  Negative charged surface: 255.051  Volume: 397.75
  Hydrophobic surface: 582.262  Hydrophilic surface: 123.89
 
 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: 1  Oprea's lead like rule: 1

  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.