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


ASINEX-ZINC04138969

 MMsINC code: MMs00309923
Type: Neutral
Formula: C16H12N2O5S
SMILES:   s1cc(nc1Nc1cc(O)c(cc1)C(O)=O)-c1ccc(O)cc1O
InChI:   InChI=1/C16H12N2O5S/c19-9-2-4-10(14(21)6-9)12-7-24-16(18-12)17-8-1-3-11(15(22)23)13(20)5-8/h1-7,19-21H,(H,17,18)(H,22,23)

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)=96.8688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.347 g/mol  logS: -3.7553  SlogP: 3.3687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0182322  Sterimol/B1: 2.47506  Sterimol/B2: 2.50252  Sterimol/B3: 3.55805
  Sterimol/B4: 5.57222  Sterimol/L: 19.0085 
 
 Surface and Volume Properties
  Accessible surface: 558.64  Positive charged surface: 318.356  Negative charged surface: 240.284  Volume: 288.5
  Hydrophobic surface: 300.091  Hydrophilic surface: 258.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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


MMs00309924
ASINEX-ZINC04138969