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


ASINEX-ZINC04736562

 MMsINC code: MMs00368254
Type: Neutral
Formula: C17H20N6O2S2
SMILES:   S1CCN=C1NC(=O)CSc1nnc(n1C)C(NC(=O)c1ccccc1)C
InChI:   InChI=1/C17H20N6O2S2/c1-11(19-15(25)12-6-4-3-5-7-12)14-21-22-17(23(14)2)27-10-13(24)20-16-18-8-9-26-16/h3-7,11H,8-10H2,1-2H3,(H,19,25)(H,18,20,24)/t11-/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)=52.0828 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.519 g/mol  logS: -5.42492  SlogP: 2.0719  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295291  Sterimol/B1: 2.34977  Sterimol/B2: 2.6222  Sterimol/B3: 5.40176
  Sterimol/B4: 7.8264  Sterimol/L: 21.8685 
 
 Surface and Volume Properties
  Accessible surface: 686.352  Positive charged surface: 432.024  Negative charged surface: 254.328  Volume: 361.125
  Hydrophobic surface: 447.071  Hydrophilic surface: 239.281
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.