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


ASINEX-ZINC00147855

 MMsINC code: MMs00082530
Type: Ionized
Formula: C11H12N2O5S-2
SMILES:   S(=O)([O-])(=[NH])c1ccc(NC(=O)CCCC(=O)[O-])cc1
InChI:   InChI=1/C11H14N2O5S/c12-19(17,18)9-6-4-8(5-7-9)13-10(14)2-1-3-11(15)16/h4-7H,1-3H2,(H4,12,13,14,15,16,17,18)/p-2

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)=30.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.292 g/mol  logS: -2.05987  SlogP: -0.4831  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210657  Sterimol/B1: 2.68273  Sterimol/B2: 2.7223  Sterimol/B3: 3.47469
  Sterimol/B4: 4.89364  Sterimol/L: 17.5149 
 
 Surface and Volume Properties
  Accessible surface: 500.002  Positive charged surface: 234.827  Negative charged surface: 265.175  Volume: 238.5
  Hydrophobic surface: 249.536  Hydrophilic surface: 250.466
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 5  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:


MMs00082529
ASINEX-ZINC00147855