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


ASINEX-ZINC04860745

 MMsINC code: MMs00387464
Type: Neutral
Formula: C20H24N4O2S
SMILES:   S(CC(=O)NC(CC)C)c1nnc(n1Cc1ccccc1)-c1ccoc1C
InChI:   InChI=1/C20H24N4O2S/c1-4-14(2)21-18(25)13-27-20-23-22-19(17-10-11-26-15(17)3)24(20)12-16-8-6-5-7-9-16/h5-11,14H,4,12-13H2,1-3H3,(H,21,25)/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)=76.8382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.504 g/mol  logS: -6.89489  SlogP: 4.16802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047584  Sterimol/B1: 2.84413  Sterimol/B2: 4.42583  Sterimol/B3: 4.6629
  Sterimol/B4: 8.27613  Sterimol/L: 18.1135 
 
 Surface and Volume Properties
  Accessible surface: 670.863  Positive charged surface: 393.729  Negative charged surface: 277.134  Volume: 373.875
  Hydrophobic surface: 517.945  Hydrophilic surface: 152.918
 
 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.