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


ASINEX-ZINC00828989

 MMsINC code: MMs00184690
Type: Neutral
Formula: C20H14N4S2
SMILES:   s1c2c(nc1-c1cc(N)ccc1)cc1sc(nc1c2)-c1cc(N)ccc1
InChI:   InChI=1/C20H14N4S2/c21-13-5-1-3-11(7-13)19-23-15-9-18-16(10-17(15)25-19)24-20(26-18)12-4-2-6-14(22)8-12/h1-10H,21-22H2

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)=82.8889 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.492 g/mol  logS: -7.56818  SlogP: 5.4044  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.50877e-07  Sterimol/B1: 2.1842  Sterimol/B2: 2.19185  Sterimol/B3: 2.49496
  Sterimol/B4: 6.07166  Sterimol/L: 20.6904 
 
 Surface and Volume Properties
  Accessible surface: 617.731  Positive charged surface: 335.968  Negative charged surface: 281.764  Volume: 338
  Hydrophobic surface: 446.911  Hydrophilic surface: 170.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.