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


ASINEX-ZINC04189073

 MMsINC code: MMs00316491
Type: Neutral
Formula: C15H17N3O4S
SMILES:   S(CC(=O)NCC(OCC)=O)c1oc(nn1)-c1cc(ccc1)C
InChI:   InChI=1/C15H17N3O4S/c1-3-21-13(20)8-16-12(19)9-23-15-18-17-14(22-15)11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3,(H,16,19)

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)=57.2737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.384 g/mol  logS: -6.35692  SlogP: 1.81642  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00499445  Sterimol/B1: 2.37521  Sterimol/B2: 2.51073  Sterimol/B3: 3.87083
  Sterimol/B4: 4.57546  Sterimol/L: 22.2858 
 
 Surface and Volume Properties
  Accessible surface: 626.105  Positive charged surface: 377.353  Negative charged surface: 248.752  Volume: 302.75
  Hydrophobic surface: 397.616  Hydrophilic surface: 228.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.