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


ASINEX-ZINC04160493

 MMsINC code: MMs00311960
Type: Neutral
Formula: C22H23N3O3S
SMILES:   S=C(N(CC1=Cc2c(NC1=O)cc1OCCOc1c2)Cc1ccccc1)NCC
InChI:   InChI=1/C22H23N3O3S/c1-2-23-22(29)25(13-15-6-4-3-5-7-15)14-17-10-16-11-19-20(28-9-8-27-19)12-18(16)24-21(17)26/h3-7,10-12H,2,8-9,13-14H2,1H3,(H,23,29)(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)=82.3757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.51 g/mol  logS: -5.93087  SlogP: 3.4563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0509253  Sterimol/B1: 2.31178  Sterimol/B2: 2.72385  Sterimol/B3: 5.13694
  Sterimol/B4: 10.3985  Sterimol/L: 17.6767 
 
 Surface and Volume Properties
  Accessible surface: 654.467  Positive charged surface: 433.173  Negative charged surface: 221.294  Volume: 384.625
  Hydrophobic surface: 505.989  Hydrophilic surface: 148.478
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.