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


ASINEX-ZINC01357702

 MMsINC code: MMs00244907
Type: Neutral
Formula: C20H28N6O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)NC1CCCCC1C)c1ccc(-n2nnnc2)cc1
InChI:   InChI=1/C20H28N6O3S/c1-15-4-2-3-5-19(15)22-20(27)16-10-12-25(13-11-16)30(28,29)18-8-6-17(7-9-18)26-14-21-23-24-26/h6-9,14-16,19H,2-5,10-13H2,1H3,(H,22,27)/t15-,19+/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)=53.5305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.549 g/mol  logS: -3.12123  SlogP: 1.7579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782843  Sterimol/B1: 2.51318  Sterimol/B2: 3.89873  Sterimol/B3: 5.19745
  Sterimol/B4: 6.81895  Sterimol/L: 19.8665 
 
 Surface and Volume Properties
  Accessible surface: 682.722  Positive charged surface: 405.684  Negative charged surface: 242.532  Volume: 394.5
  Hydrophobic surface: 538.759  Hydrophilic surface: 143.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.