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


ENAMINE-ZINC06423510

 MMsINC code: MMs01663114
Type: Neutral
Formula: C20H14N2O6S
SMILES:   s1c2cc(OC)ccc2nc1NC(=O)COC(=O)C=1Oc2c(cccc2)C(=O)C=1
InChI:   InChI=1/C20H14N2O6S/c1-26-11-6-7-13-17(8-11)29-20(21-13)22-18(24)10-27-19(25)16-9-14(23)12-4-2-3-5-15(12)28-16/h2-9H,10H2,1H3,(H,21,22,24)

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)=106.387 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.406 g/mol  logS: -6.52242  SlogP: 2.9458  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00212843  Sterimol/B1: 2.37489  Sterimol/B2: 2.37522  Sterimol/B3: 3.69844
  Sterimol/B4: 7.28453  Sterimol/L: 21.1637 
 
 Surface and Volume Properties
  Accessible surface: 679.359  Positive charged surface: 386.073  Negative charged surface: 293.285  Volume: 351.5
  Hydrophobic surface: 502.517  Hydrophilic surface: 176.842
 
 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.