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


ASINEX-ZINC00784846

 MMsINC code: MMs00163384
Type: Neutral
Formula: C18H16N4OS2
SMILES:   s1c2N=C(SCc3[nH]c4c(n3)cccc4)N(CC=C)C(=O)c2cc1C
InChI:   InChI=1/C18H16N4OS2/c1-3-8-22-17(23)12-9-11(2)25-16(12)21-18(22)24-10-15-19-13-6-4-5-7-14(13)20-15/h3-7,9H,1,8,10H2,2H3,(H,19,20)

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)=31.3407 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.485 g/mol  logS: -5.92735  SlogP: 4.76192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476613  Sterimol/B1: 2.52342  Sterimol/B2: 3.63522  Sterimol/B3: 4.13432
  Sterimol/B4: 9.66156  Sterimol/L: 18.4089 
 
 Surface and Volume Properties
  Accessible surface: 631.821  Positive charged surface: 343.835  Negative charged surface: 287.986  Volume: 332.875
  Hydrophobic surface: 463.34  Hydrophilic surface: 168.481
 
 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.