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


CHEMBLOCK-ZINC04698228

 MMsINC code: MMs00570704
Type: Ionized
Formula: C19H19N2O4S-
SMILES:   s1cccc1\C=C(/NC(=O)c1ccccc1)\C(=O)NC(C(C)C)C(=O)[O-]
InChI:   InChI=1/C19H20N2O4S/c1-12(2)16(19(24)25)21-18(23)15(11-14-9-6-10-26-14)20-17(22)13-7-4-3-5-8-13/h3-12,16H,1-2H3,(H,20,22)(H,21,23)(H,24,25)/p-1/b15-11+/t16-/m1/s1

Download   format file 
Drug Similarity  |  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)=78.5845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.437 g/mol  logS: -4.83656  SlogP: 1.4097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676688  Sterimol/B1: 2.28157  Sterimol/B2: 2.45989  Sterimol/B3: 5.31876
  Sterimol/B4: 10.4466  Sterimol/L: 15.5268 
 
 Surface and Volume Properties
  Accessible surface: 612.249  Positive charged surface: 298.891  Negative charged surface: 313.358  Volume: 346.5
  Hydrophobic surface: 464.862  Hydrophilic surface: 147.387
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00570703
CHEMBLOCK-ZINC04698228