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


ASINEX-ZINC00883457

 MMsINC code: MMs00207048
Type: Neutral
Formula: C25H26N4O3S
SMILES:   s1cccc1C(N(C(=O)c1nccnc1)c1cc(ccc1)C(=O)C)C(=O)NC1CCCCC1
InChI:   InChI=1/C25H26N4O3S/c1-17(30)18-7-5-10-20(15-18)29(25(32)21-16-26-12-13-27-21)23(22-11-6-14-33-22)24(31)28-19-8-3-2-4-9-19/h5-7,10-16,19,23H,2-4,8-9H2,1H3,(H,28,31)/t23-/m1/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)=182.865 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 462.574 g/mol  logS: -4.41607  SlogP: 4.6732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.209952  Sterimol/B1: 2.27114  Sterimol/B2: 5.47947  Sterimol/B3: 5.83088
  Sterimol/B4: 10.0848  Sterimol/L: 16.1198 
 
 Surface and Volume Properties
  Accessible surface: 721.521  Positive charged surface: 487.583  Negative charged surface: 233.939  Volume: 434.5
  Hydrophobic surface: 632.776  Hydrophilic surface: 88.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.