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


IBS-ZINC06759851

 MMsINC code: MMs01970214
Type: Neutral
Formula: C20H18N2O4S
SMILES:   s1c(nc(C)c1C(=O)NCc1cc2OCOc2cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C20H18N2O4S/c1-12-18(27-20(22-12)14-4-6-15(24-2)7-5-14)19(23)21-10-13-3-8-16-17(9-13)26-11-25-16/h3-9H,10-11H2,1-2H3,(H,21,23)

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)=78.8404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.44 g/mol  logS: -5.32599  SlogP: 4.05222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334403  Sterimol/B1: 1.969  Sterimol/B2: 3.18666  Sterimol/B3: 4.3915
  Sterimol/B4: 9.96168  Sterimol/L: 19.0559 
 
 Surface and Volume Properties
  Accessible surface: 658.252  Positive charged surface: 424.489  Negative charged surface: 233.763  Volume: 346.5
  Hydrophobic surface: 535.917  Hydrophilic surface: 122.335
 
 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.