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


ASINEX-ZINC00863730

 MMsINC code: MMs00198499
Type: Neutral
Formula: C20H19N3O3S
SMILES:   S1(=O)(=O)N=C(N2CCN(CC2)C(=O)\C=C\c2ccccc2)c2c1cccc2
InChI:   InChI=1/C20H19N3O3S/c24-19(11-10-16-6-2-1-3-7-16)22-12-14-23(15-13-22)20-17-8-4-5-9-18(17)27(25,26)21-20/h1-11H,12-15H2/b11-10+

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)=111.363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -4.41038  SlogP: 1.9931  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288076  Sterimol/B1: 2.63341  Sterimol/B2: 4.13669  Sterimol/B3: 4.18458
  Sterimol/B4: 5.38254  Sterimol/L: 19.0321 
 
 Surface and Volume Properties
  Accessible surface: 615.937  Positive charged surface: 329.69  Negative charged surface: 286.248  Volume: 344
  Hydrophobic surface: 466.886  Hydrophilic surface: 149.051
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.