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


ASINEX-ZINC04857903

 MMsINC code: MMs00386056
Type: Neutral
Formula: C16H19N3O4S
SMILES:   S(=O)(=O)(N(CC(=O)NCc1ncccc1)C)c1ccc(OC)cc1
InChI:   InChI=1/C16H19N3O4S/c1-19(12-16(20)18-11-13-5-3-4-10-17-13)24(21,22)15-8-6-14(23-2)7-9-15/h3-10H,11-12H2,1-2H3,(H,18,20)

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)=67.1608 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.411 g/mol  logS: -2.18407  SlogP: 1.2935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0436243  Sterimol/B1: 2.26333  Sterimol/B2: 2.81583  Sterimol/B3: 4.7682
  Sterimol/B4: 7.21836  Sterimol/L: 19.0778 
 
 Surface and Volume Properties
  Accessible surface: 609.051  Positive charged surface: 409.78  Negative charged surface: 199.271  Volume: 316.625
  Hydrophobic surface: 487.934  Hydrophilic surface: 121.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.