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


IFLAB-ZINC04325858

 MMsINC code: MMs02041457
Type: Neutral
Formula: C18H16N2O3S
SMILES:   s1c2c(nc1NC(=O)c1cc(ccc1C)C)cc1OCCOc1c2
InChI:   InChI=1/C18H16N2O3S/c1-10-3-4-11(2)12(7-10)17(21)20-18-19-13-8-14-15(9-16(13)24-18)23-6-5-22-14/h3-4,7-9H,5-6H2,1-2H3,(H,19,20,21)

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)=88.6653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.403 g/mol  logS: -5.83916  SlogP: 3.93664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00819165  Sterimol/B1: 2.09383  Sterimol/B2: 2.83909  Sterimol/B3: 3.07186
  Sterimol/B4: 7.58117  Sterimol/L: 18.4353 
 
 Surface and Volume Properties
  Accessible surface: 576.181  Positive charged surface: 367.217  Negative charged surface: 208.965  Volume: 306.75
  Hydrophobic surface: 492.87  Hydrophilic surface: 83.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.