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


ASINEX-ZINC04184269

 MMsINC code: MMs00315887
Type: Neutral
Formula: C24H27N3OS
SMILES:   S(CC(=O)NC1CCCC1)c1nc(nc2c1cc(cc2)CC)-c1cc(ccc1)C
InChI:   InChI=1/C24H27N3OS/c1-3-17-11-12-21-20(14-17)24(29-15-22(28)25-19-9-4-5-10-19)27-23(26-21)18-8-6-7-16(2)13-18/h6-8,11-14,19H,3-5,9-10,15H2,1-2H3,(H,25,28)

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)=72.8563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.566 g/mol  logS: -8.74429  SlogP: 5.31849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030502  Sterimol/B1: 2.47241  Sterimol/B2: 2.52183  Sterimol/B3: 4.33191
  Sterimol/B4: 12.697  Sterimol/L: 17.7011 
 
 Surface and Volume Properties
  Accessible surface: 739.999  Positive charged surface: 462.313  Negative charged surface: 264.711  Volume: 406.625
  Hydrophobic surface: 617.655  Hydrophilic surface: 122.344
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.