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


ASINEX-ZINC01364371

 MMsINC code: MMs00248023
Type: Neutral
Formula: C21H25N3O3S2
SMILES:   s1cccc1-c1nc(on1)C1CCCN(S(=O)(=O)c2ccc(cc2)C(C)(C)C)C1
InChI:   InChI=1/C21H25N3O3S2/c1-21(2,3)16-8-10-17(11-9-16)29(25,26)24-12-4-6-15(14-24)20-22-19(23-27-20)18-7-5-13-28-18/h5,7-11,13,15H,4,6,12,14H2,1-3H3/t15-/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)=85.5832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 431.581 g/mol  logS: -6.99573  SlogP: 4.6639  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540805  Sterimol/B1: 2.91905  Sterimol/B2: 3.58337  Sterimol/B3: 4.57952
  Sterimol/B4: 8.12909  Sterimol/L: 20.1446 
 
 Surface and Volume Properties
  Accessible surface: 698.465  Positive charged surface: 385.611  Negative charged surface: 312.853  Volume: 393.5
  Hydrophobic surface: 541.575  Hydrophilic surface: 156.89
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.