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


ASINEX-ZINC05007804

 MMsINC code: MMs00435053
Type: Neutral
Formula: C16H15N3O3S
SMILES:   s1c2c(n3c(c2)C(=O)CC3(CC(=O)N2CCOCC2)C#N)cc1
InChI:   InChI=1/C16H15N3O3S/c17-10-16(9-15(21)18-2-4-22-5-3-18)8-13(20)12-7-14-11(19(12)16)1-6-23-14/h1,6-7H,2-5,8-9H2/t16-/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)=61.6381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.38 g/mol  logS: -2.29728  SlogP: 2.06848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13224  Sterimol/B1: 3.17958  Sterimol/B2: 4.33836  Sterimol/B3: 4.48719
  Sterimol/B4: 7.24057  Sterimol/L: 14.8959 
 
 Surface and Volume Properties
  Accessible surface: 533.283  Positive charged surface: 298.802  Negative charged surface: 234.481  Volume: 290.375
  Hydrophobic surface: 399.096  Hydrophilic surface: 134.187
 
 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.