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


ENAMINE-ZINC00314025

 MMsINC code: MMs01228345
Type: Neutral
Formula: C19H14NO3S-
SMILES:   s1c(NC(=O)c2ccc(cc2)-c2ccccc2)c(cc1C)C(=O)[O-]
InChI:   InChI=1/C19H15NO3S/c1-12-11-16(19(22)23)18(24-12)20-17(21)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11H,1H3,(H,20,21)(H,22,23)/p-1

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)=57.8936 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -6.2895  SlogP: 3.33932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123914  Sterimol/B1: 2.67586  Sterimol/B2: 2.70534  Sterimol/B3: 3.13835
  Sterimol/B4: 6.36153  Sterimol/L: 19.2505 
 
 Surface and Volume Properties
  Accessible surface: 584.489  Positive charged surface: 280.738  Negative charged surface: 297.973  Volume: 312.125
  Hydrophobic surface: 468.958  Hydrophilic surface: 115.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01228346
ENAMINE-ZINC00314025