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


IFLAB-ZINC04325745

 MMsINC code: MMs02041403
Type: Neutral
Formula: C16H12N2O4S
SMILES:   s1c2c(nc1NC(=O)c1ccc(OC)cc1)cc1OCOc1c2
InChI:   InChI=1/C16H12N2O4S/c1-20-10-4-2-9(3-5-10)15(19)18-16-17-11-6-12-13(22-8-21-12)7-14(11)23-16/h2-7H,8H2,1H3,(H,17,18,19)

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)=78.2484 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.348 g/mol  logS: -4.6472  SlogP: 3.2859  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00405332  Sterimol/B1: 2.38674  Sterimol/B2: 2.75142  Sterimol/B3: 2.78351
  Sterimol/B4: 5.49393  Sterimol/L: 19.9677 
 
 Surface and Volume Properties
  Accessible surface: 546.533  Positive charged surface: 340.835  Negative charged surface: 205.698  Volume: 281
  Hydrophobic surface: 404.014  Hydrophilic surface: 142.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.