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


ASINEX-ZINC05016546

 MMsINC code: MMs00436259
Type: Neutral
Formula: C18H17N5O3S2
SMILES:   s1c(C(OCC)=O)c(nc1NC(=O)CSc1ncc(nn1)-c1ccccc1)C
InChI:   InChI=1/C18H17N5O3S2/c1-3-26-16(25)15-11(2)20-18(28-15)21-14(24)10-27-17-19-9-13(22-23-17)12-7-5-4-6-8-12/h4-9H,3,10H2,1-2H3,(H,20,21,24)

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)=93.5669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.498 g/mol  logS: -6.46937  SlogP: 3.21102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00333208  Sterimol/B1: 1.969  Sterimol/B2: 2.37612  Sterimol/B3: 2.51413
  Sterimol/B4: 8.63288  Sterimol/L: 23.1413 
 
 Surface and Volume Properties
  Accessible surface: 698.654  Positive charged surface: 402.621  Negative charged surface: 290.344  Volume: 364.875
  Hydrophobic surface: 474.141  Hydrophilic surface: 224.513
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.