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


ASINEX-ZINC04410057

 MMsINC code: MMs00333332
Type: Neutral
Formula: C12H10N2O5S
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)

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)=36.4225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.287 g/mol  logS: -4.80791  SlogP: 2.0321  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00749774  Sterimol/B1: 2.35732  Sterimol/B2: 2.57194  Sterimol/B3: 2.78351
  Sterimol/B4: 5.01062  Sterimol/L: 18.5644 
 
 Surface and Volume Properties
  Accessible surface: 504.352  Positive charged surface: 287.109  Negative charged surface: 217.243  Volume: 241.625
  Hydrophobic surface: 245.051  Hydrophilic surface: 259.301
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  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:  
   

Ions/Tautomers related molecules


MMs00333333
ASINEX-ZINC04410057