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


ASINEX-ZINC04875800

 MMsINC code: MMs00392364
Type: Neutral
Formula: C22H27N3O3S
SMILES:   s1cccc1C(=O)NCC(=O)N(CC(=O)NC1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C22H27N3O3S/c1-16-9-11-18(12-10-16)25(15-20(26)24-17-6-3-2-4-7-17)21(27)14-23-22(28)19-8-5-13-29-19/h5,8-13,17H,2-4,6-7,14-15H2,1H3,(H,23,28)(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)=83.0147 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.542 g/mol  logS: -5.34575  SlogP: 3.26842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710838  Sterimol/B1: 2.15559  Sterimol/B2: 3.1448  Sterimol/B3: 4.75519
  Sterimol/B4: 12.5874  Sterimol/L: 19.2414 
 
 Surface and Volume Properties
  Accessible surface: 716.793  Positive charged surface: 445.537  Negative charged surface: 271.256  Volume: 399.375
  Hydrophobic surface: 608.508  Hydrophilic surface: 108.285
 
 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.