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


ASINEX-ZINC01361178

 MMsINC code: MMs00246411
Type: Neutral
Formula: C21H26N4O2S
SMILES:   S(CC(=O)NC(C)(C)C)c1nnc(n1C(C)c1ccccc1)-c1ccoc1C
InChI:   InChI=1/C21H26N4O2S/c1-14(16-9-7-6-8-10-16)25-19(17-11-12-27-15(17)2)23-24-20(25)28-13-18(26)22-21(3,4)5/h6-12,14H,13H2,1-5H3,(H,22,26)/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)=132.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.531 g/mol  logS: -7.34754  SlogP: 4.55812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.05983  Sterimol/B1: 2.07363  Sterimol/B2: 3.8029  Sterimol/B3: 3.82208
  Sterimol/B4: 9.38872  Sterimol/L: 18.0659 
 
 Surface and Volume Properties
  Accessible surface: 652.209  Positive charged surface: 409.397  Negative charged surface: 242.812  Volume: 384.5
  Hydrophobic surface: 511.489  Hydrophilic surface: 140.72
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.