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


PUBCHEM-ZINC06815846

 MMsINC code: MMs03866393
Type: Neutral
Formula: C22H27N3O3S
SMILES:   s1cccc1C(=O)N(CC(=O)NCC(=O)Nc1cc(ccc1)C)C1CCCCC1
InChI:   InChI=1/C22H27N3O3S/c1-16-7-5-8-17(13-16)24-20(26)14-23-21(27)15-25(18-9-3-2-4-10-18)22(28)19-11-6-12-29-19/h5-8,11-13,18H,2-4,9-10,14-15H2,1H3,(H,23,27)(H,24,26)

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)=138.237 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -5.34575  SlogP: 3.58632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518115  Sterimol/B1: 3.0598  Sterimol/B2: 4.65334  Sterimol/B3: 4.91583
  Sterimol/B4: 7.38631  Sterimol/L: 19.7302 
 
 Surface and Volume Properties
  Accessible surface: 697.217  Positive charged surface: 451.784  Negative charged surface: 245.432  Volume: 392.5
  Hydrophobic surface: 599.01  Hydrophilic surface: 98.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.