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


ASINEX-ZINC00850357

 MMsINC code: MMs00192167
Type: Ionized
Formula: C19H16NO4S-
SMILES:   S(=O)(=O)(NC(Cc1ccccc1)C(=O)[O-])c1cc2c(cc1)cccc2
InChI:   InChI=1/C19H17NO4S/c21-19(22)18(12-14-6-2-1-3-7-14)20-25(23,24)17-11-10-15-8-4-5-9-16(15)13-17/h1-11,13,18,20H,12H2,(H,21,22)/p-1/t18-/m1/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)=53.3327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.406 g/mol  logS: -5.1864  SlogP: 1.47927  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240456  Sterimol/B1: 2.48783  Sterimol/B2: 3.35273  Sterimol/B3: 5.25527
  Sterimol/B4: 7.83954  Sterimol/L: 14.08 
 
 Surface and Volume Properties
  Accessible surface: 516.856  Positive charged surface: 260.519  Negative charged surface: 251.079  Volume: 323
  Hydrophobic surface: 366.719  Hydrophilic surface: 150.137
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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:  
   
Parent related molecule:


MMs00192166
ASINEX-ZINC00850357