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


ASINEX-ZINC00801395

 MMsINC code: MMs00170349
Type: Neutral
Formula: C23H24N4OS2
SMILES:   s1cc(nc1NC(=O)CSc1nc2c(n1Cc1ccccc1)cccc2)C(C)(C)C
InChI:   InChI=1/C23H24N4OS2/c1-23(2,3)19-14-29-21(25-19)26-20(28)15-30-22-24-17-11-7-8-12-18(17)27(22)13-16-9-5-4-6-10-16/h4-12,14H,13,15H2,1-3H3,(H,25,26,28)

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)=81.6028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.604 g/mol  logS: -7.47613  SlogP: 5.8358  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0330072  Sterimol/B1: 2.67471  Sterimol/B2: 4.6476  Sterimol/B3: 5.67805
  Sterimol/B4: 6.60042  Sterimol/L: 19.7073 
 
 Surface and Volume Properties
  Accessible surface: 731.559  Positive charged surface: 430.049  Negative charged surface: 301.51  Volume: 417.25
  Hydrophobic surface: 563.024  Hydrophilic surface: 168.535
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.