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


ENAMINE-ZINC03240958

 MMsINC code: MMs01324755
Type: Neutral
Formula: C17H14N2O4S
SMILES:   s1c2c(nc1NC(=O)COC(=O)c1ccccc1OC)cccc2
InChI:   InChI=1/C17H14N2O4S/c1-22-13-8-4-2-6-11(13)16(21)23-10-15(20)19-17-18-12-7-3-5-9-14(12)24-17/h2-9H,10H2,1H3,(H,18,19,20)

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)=85.3968 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.375 g/mol  logS: -5.10027  SlogP: 3.1004  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00292289  Sterimol/B1: 2.37725  Sterimol/B2: 2.37774  Sterimol/B3: 2.57096
  Sterimol/B4: 6.95518  Sterimol/L: 19.2331 
 
 Surface and Volume Properties
  Accessible surface: 592.646  Positive charged surface: 360.634  Negative charged surface: 232.013  Volume: 305.25
  Hydrophobic surface: 471.43  Hydrophilic surface: 121.216
 
 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.