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


ASINEX-ZINC01223143

 MMsINC code: MMs00232140
Type: Neutral
Formula: C21H19N3OS2
SMILES:   s1c2CCCCc2c2c1nc(nc2SCC(=O)c1c2c([nH]c1)cccc2)C
InChI:   InChI=1/C21H19N3OS2/c1-12-23-20(19-14-7-3-5-9-18(14)27-21(19)24-12)26-11-17(25)15-10-22-16-8-4-2-6-13(15)16/h2,4,6,8,10,22H,3,5,7,9,11H2,1H3

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)=74.251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.535 g/mol  logS: -7.35558  SlogP: 5.33476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116069  Sterimol/B1: 2.16017  Sterimol/B2: 2.95452  Sterimol/B3: 2.96543
  Sterimol/B4: 10.0384  Sterimol/L: 18.2507 
 
 Surface and Volume Properties
  Accessible surface: 640.522  Positive charged surface: 377.693  Negative charged surface: 251.4  Volume: 362.125
  Hydrophobic surface: 508.803  Hydrophilic surface: 131.719
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.