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


ENAMINE-ZINC03479484

 MMsINC code: MMs01465316
Type: Neutral
Formula: C18H16N2O3S
SMILES:   s1c2cc(ccc2nc1)C(OCC(=O)NC(C)c1ccccc1)=O
InChI:   InChI=1/C18H16N2O3S/c1-12(13-5-3-2-4-6-13)20-17(21)10-23-18(22)14-7-8-15-16(9-14)24-11-19-15/h2-9,11-12H,10H2,1H3,(H,20,21)/t12-/m0/s1

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)=68.5949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -4.7194  SlogP: 3.426  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320201  Sterimol/B1: 2.1998  Sterimol/B2: 2.48659  Sterimol/B3: 5.28435
  Sterimol/B4: 5.54512  Sterimol/L: 20.5002 
 
 Surface and Volume Properties
  Accessible surface: 603.192  Positive charged surface: 339.75  Negative charged surface: 263.442  Volume: 314.75
  Hydrophobic surface: 449.277  Hydrophilic surface: 153.915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.