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


ASINEX-ZINC00818860

 MMsINC code: MMs00180128
Type: Neutral
Formula: C20H16N4OS2
SMILES:   s1c(cnc1NC(=O)CSc1ncccn1)Cc1c2c(ccc1)cccc2
InChI:   InChI=1/C20H16N4OS2/c25-18(13-26-19-21-9-4-10-22-19)24-20-23-12-16(27-20)11-15-7-3-6-14-5-1-2-8-17(14)15/h1-10,12H,11,13H2,(H,23,24,25)

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)=73.2087 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.507 g/mol  logS: -7.21241  SlogP: 4.40787  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506975  Sterimol/B1: 2.52813  Sterimol/B2: 4.00478  Sterimol/B3: 4.12958
  Sterimol/B4: 7.70646  Sterimol/L: 19.1489 
 
 Surface and Volume Properties
  Accessible surface: 653.357  Positive charged surface: 398.234  Negative charged surface: 245.744  Volume: 356.125
  Hydrophobic surface: 516.753  Hydrophilic surface: 136.604
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.