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


PUBCHEM-ZINC05873274

 MMsINC code: MMs03425295
Type: Neutral
Formula: C18H21N3O3S
SMILES:   s1c(ccc1\C=N\NC(=O)CCC(=O)Nc1ccc(OCC)cc1)C
InChI:   InChI=1/C18H21N3O3S/c1-3-24-15-7-5-14(6-8-15)20-17(22)10-11-18(23)21-19-12-16-9-4-13(2)25-16/h4-9,12H,3,10-11H2,1-2H3,(H,20,22)(H,21,23)/b19-12+

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)=84.637 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.45 g/mol  logS: -4.02817  SlogP: 3.32422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00719674  Sterimol/B1: 2.64395  Sterimol/B2: 3.00986  Sterimol/B3: 3.43527
  Sterimol/B4: 4.46065  Sterimol/L: 25.0418 
 
 Surface and Volume Properties
  Accessible surface: 688.024  Positive charged surface: 429.403  Negative charged surface: 258.621  Volume: 343.625
  Hydrophobic surface: 530.131  Hydrophilic surface: 157.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.