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


ASINEX-ZINC00908290

 MMsINC code: MMs00215940
Type: Neutral
Formula: C21H26N6OS2
SMILES:   S(C(C(=O)Nc1ccccc1C)C)c1nnc(n1CC)CSc1nc(cc(n1)C)C
InChI:   InChI=1/C21H26N6OS2/c1-6-27-18(12-29-20-22-14(3)11-15(4)23-20)25-26-21(27)30-16(5)19(28)24-17-10-8-7-9-13(17)2/h7-11,16H,6,12H2,1-5H3,(H,24,28)/t16-/m1/s1

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)=65.9859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.612 g/mol  logS: -7.06435  SlogP: 4.95766  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0518452  Sterimol/B1: 2.23474  Sterimol/B2: 3.97197  Sterimol/B3: 4.53539
  Sterimol/B4: 7.83023  Sterimol/L: 22.7287 
 
 Surface and Volume Properties
  Accessible surface: 760.613  Positive charged surface: 452.78  Negative charged surface: 307.833  Volume: 420.875
  Hydrophobic surface: 572.179  Hydrophilic surface: 188.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.