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


IBS-ZINC00536306

 MMsINC code: MMs01749564
Type: Ionized
Formula: C19H14NO3S-
SMILES:   s1c(cc(C(=O)[O-])c1NC(=O)c1cc(ccc1)C)-c1ccccc1
InChI:   InChI=1/C19H15NO3S/c1-12-6-5-9-14(10-12)17(21)20-18-15(19(22)23)11-16(24-18)13-7-3-2-4-8-13/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)=57.2643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.391 g/mol  logS: -6.41883  SlogP: 3.33932  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0170632  Sterimol/B1: 2.51848  Sterimol/B2: 2.70177  Sterimol/B3: 3.10044
  Sterimol/B4: 8.02349  Sterimol/L: 18.0691 
 
 Surface and Volume Properties
  Accessible surface: 575.525  Positive charged surface: 282.408  Negative charged surface: 293.117  Volume: 311
  Hydrophobic surface: 459.534  Hydrophilic surface: 115.991
 
 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:  
   
Parent related molecule:


MMs01749563
IBS-ZINC00536306