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


ASINEX-ZINC00931868

 MMsINC code: MMs00224963
Type: Neutral
Formula: C24H28N4O2S
SMILES:   S=C(N(Cc1cc2c(nc1O)c(C)c(cc2)C)Cc1cccnc1)NCC1OCCC1
InChI:   InChI=1/C24H28N4O2S/c1-16-7-8-19-11-20(23(29)27-22(19)17(16)2)15-28(14-18-5-3-9-25-12-18)24(31)26-13-21-6-4-10-30-21/h3,5,7-9,11-12,21H,4,6,10,13-15H2,1-2H3,(H,26,31)(H,27,29)/t21-/m0/s1

Download   format file 
Drug Similarity  |  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)=103.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.58 g/mol  logS: -5.09684  SlogP: 4.54074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0666598  Sterimol/B1: 2.42598  Sterimol/B2: 3.50123  Sterimol/B3: 5.9883
  Sterimol/B4: 9.22107  Sterimol/L: 17.7875 
 
 Surface and Volume Properties
  Accessible surface: 723.857  Positive charged surface: 487.928  Negative charged surface: 230.485  Volume: 423.375
  Hydrophobic surface: 572.836  Hydrophilic surface: 151.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.