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


ASINEX-ZINC00319695

 MMsINC code: MMs00117972
Type: Ionized
Formula: C16H15N2O4S-
SMILES:   s1cccc1C(=O)Nc1ccc(NC(=O)CCC(=O)[O-])cc1C
InChI:   InChI=1/C16H16N2O4S/c1-10-9-11(17-14(19)6-7-15(20)21)4-5-12(10)18-16(22)13-3-2-8-23-13/h2-5,8-9H,6-7H2,1H3,(H,17,19)(H,18,22)(H,20,21)/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)=31.7381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.372 g/mol  logS: -3.54423  SlogP: 1.77742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00532586  Sterimol/B1: 2.23823  Sterimol/B2: 2.37978  Sterimol/B3: 2.38082
  Sterimol/B4: 6.43322  Sterimol/L: 20.5361 
 
 Surface and Volume Properties
  Accessible surface: 572.339  Positive charged surface: 282.038  Negative charged surface: 290.301  Volume: 302
  Hydrophobic surface: 394.346  Hydrophilic surface: 177.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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:


MMs00117971
ASINEX-ZINC00319695