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


ASINEX-ZINC04938986

 MMsINC code: MMs00406458
Type: Neutral
Formula: C17H16N4OS
SMILES:   S1c2n(N=C1CCCc1ccccc1)c(nn2)-c1ccoc1C
InChI:   InChI=1/C17H16N4OS/c1-12-14(10-11-22-12)16-18-19-17-21(16)20-15(23-17)9-5-8-13-6-3-2-4-7-13/h2-4,6-7,10-11H,5,8-9H2,1H3

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)=82.8057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.408 g/mol  logS: -6.47187  SlogP: 4.13669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0516968  Sterimol/B1: 3.61137  Sterimol/B2: 3.62404  Sterimol/B3: 4.02386
  Sterimol/B4: 7.3418  Sterimol/L: 15.3084 
 
 Surface and Volume Properties
  Accessible surface: 576.758  Positive charged surface: 290.237  Negative charged surface: 286.52  Volume: 305.875
  Hydrophobic surface: 498.754  Hydrophilic surface: 78.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.