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


ASINEX-ZINC04410057

 MMsINC code: MMs00333333
Type: Ionized
Formula: C12H9N2O5S-
SMILES:   S(CCC(=O)[O-])c1oc(nn1)-c1cc2OCOc2cc1
InChI:   InChI=1/C12H10N2O5S/c15-10(16)3-4-20-12-14-13-11(19-12)7-1-2-8-9(5-7)18-6-17-8/h1-2,5H,3-4,6H2,(H,15,16)/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)=23.8482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.279 g/mol  logS: -5.06836  SlogP: 0.6974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00769458  Sterimol/B1: 2.37531  Sterimol/B2: 2.3755  Sterimol/B3: 2.76568
  Sterimol/B4: 5.01239  Sterimol/L: 18.2061 
 
 Surface and Volume Properties
  Accessible surface: 493.5  Positive charged surface: 256.105  Negative charged surface: 237.395  Volume: 237.625
  Hydrophobic surface: 239.021  Hydrophilic surface: 254.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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:


MMs00333332
ASINEX-ZINC04410057