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


ENAMINE-ZINC03479128

 MMsINC code: MMs01465141
Type: Neutral
Formula: C18H16N2O3S
SMILES:   s1c2cc(ccc2nc1)C(OCC(=O)NCc1ccc(cc1)C)=O
InChI:   InChI=1/C18H16N2O3S/c1-12-2-4-13(5-3-12)9-19-17(21)10-23-18(22)14-6-7-15-16(8-14)24-11-20-15/h2-8,11H,9-10H2,1H3,(H,19,21)

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)=63.1046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -4.86611  SlogP: 3.34432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234391  Sterimol/B1: 3.01927  Sterimol/B2: 3.61674  Sterimol/B3: 3.61874
  Sterimol/B4: 4.8334  Sterimol/L: 21.9286 
 
 Surface and Volume Properties
  Accessible surface: 623.243  Positive charged surface: 360.419  Negative charged surface: 262.824  Volume: 314.5
  Hydrophobic surface: 470.344  Hydrophilic surface: 152.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.