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


ASINEX-ZINC00046751

 MMsINC code: MMs00064119
Type: Ionized
Formula: C13H14NO5S-
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)\C=C\C(=O)[O-]
InChI:   InChI=1/C13H15NO5S/c1-4-19-13(18)11-7(2)8(3)20-12(11)14-9(15)5-6-10(16)17/h5-6H,4H2,1-3H3,(H,14,15)(H,16,17)/p-1/b6-5+

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)=16.6123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.323 g/mol  logS: -3.49689  SlogP: 0.78624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316289  Sterimol/B1: 2.11319  Sterimol/B2: 2.56143  Sterimol/B3: 3.48253
  Sterimol/B4: 9.93355  Sterimol/L: 14.8499 
 
 Surface and Volume Properties
  Accessible surface: 524.227  Positive charged surface: 278.093  Negative charged surface: 246.134  Volume: 261.5
  Hydrophobic surface: 326.909  Hydrophilic surface: 197.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00064118
ASINEX-ZINC00046751