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


ASINEX-ZINC01357135

 MMsINC code: MMs00244724
Type: Neutral
Formula: C21H26N6O3S
SMILES:   S(=O)(=O)(N(CC1OCCC1)Cc1ccc(N(C)C)cc1)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C21H26N6O3S/c1-25(2)18-7-5-17(6-8-18)14-26(15-20-4-3-13-30-20)31(28,29)21-11-9-19(10-12-21)27-16-22-23-24-27/h5-12,16,20H,3-4,13-15H2,1-2H3/t20-/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)=112.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.544 g/mol  logS: -3.35722  SlogP: 2.3646  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637902  Sterimol/B1: 3.14417  Sterimol/B2: 4.00747  Sterimol/B3: 4.74216
  Sterimol/B4: 7.47345  Sterimol/L: 19.914 
 
 Surface and Volume Properties
  Accessible surface: 689.505  Positive charged surface: 446.498  Negative charged surface: 209.278  Volume: 407.625
  Hydrophobic surface: 597.322  Hydrophilic surface: 92.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.