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


ENAMINE-ZINC03251196

 MMsINC code: MMs01330747
Type: Neutral
Formula: C18H21N3O4S
SMILES:   S(CC(=O)NCc1ccc(cc1)C(OC)=O)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C18H21N3O4S/c1-3-4-14-9-15(22)21-18(20-14)26-11-16(23)19-10-12-5-7-13(8-6-12)17(24)25-2/h5-9H,3-4,10-11H2,1-2H3,(H,19,23)(H,20,21,22)

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)=24.8833 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.449 g/mol  logS: -5.05979  SlogP: 2.2588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396561  Sterimol/B1: 1.98181  Sterimol/B2: 3.35347  Sterimol/B3: 3.94098
  Sterimol/B4: 9.45561  Sterimol/L: 20.0723 
 
 Surface and Volume Properties
  Accessible surface: 679.989  Positive charged surface: 445.448  Negative charged surface: 234.541  Volume: 351.125
  Hydrophobic surface: 438.046  Hydrophilic surface: 241.943
 
 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.