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


ASINEX-ZINC01342398

 MMsINC code: MMs00240360
Type: Neutral
Formula: C25H24N6O3S
SMILES:   S(CC(=O)Nc1ccc(NC(=O)c2ccc(OC)cc2)cc1)c1nnc(n1CC)-c1ccncc1
InChI:   InChI=1/C25H24N6O3S/c1-3-31-23(17-12-14-26-15-13-17)29-30-25(31)35-16-22(32)27-19-6-8-20(9-7-19)28-24(33)18-4-10-21(34-2)11-5-18/h4-15H,3,16H2,1-2H3,(H,27,32)(H,28,33)

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)=139.503 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 488.572 g/mol  logS: -7.27206  SlogP: 4.6181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113194  Sterimol/B1: 2.46072  Sterimol/B2: 3.47417  Sterimol/B3: 3.50388
  Sterimol/B4: 7.90028  Sterimol/L: 27.7455 
 
 Surface and Volume Properties
  Accessible surface: 805.504  Positive charged surface: 519.732  Negative charged surface: 285.772  Volume: 449.875
  Hydrophobic surface: 611.561  Hydrophilic surface: 193.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0  Oprea's lead like rule: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.