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


ASINEX-ZINC01365365

 MMsINC code: MMs00248527
Type: Neutral
Formula: C17H22N6O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCC1CC1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C17H22N6O3S/c24-17(18-10-13-3-4-13)14-2-1-9-22(11-14)27(25,26)16-7-5-15(6-8-16)23-12-19-20-21-23/h5-8,12-14H,1-4,9-11H2,(H,18,24)/t14-/m0/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)=52.1008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.468 g/mol  logS: -2.07703  SlogP: 0.5892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0433058  Sterimol/B1: 3.24607  Sterimol/B2: 3.80848  Sterimol/B3: 3.95513
  Sterimol/B4: 6.73561  Sterimol/L: 20.1613 
 
 Surface and Volume Properties
  Accessible surface: 643.433  Positive charged surface: 362.19  Negative charged surface: 247.894  Volume: 349.125
  Hydrophobic surface: 453.725  Hydrophilic surface: 189.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.