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


IBS-ZINC06764219

 MMsINC code: MMs01971532
Type: Neutral
Formula: C18H22N2O4S
SMILES:   s1cc(nc1-c1cc(OC)c(OC)cc1)CC(=O)NCC1OCCC1
InChI:   InChI=1/C18H22N2O4S/c1-22-15-6-5-12(8-16(15)23-2)18-20-13(11-25-18)9-17(21)19-10-14-4-3-7-24-14/h5-6,8,11,14H,3-4,7,9-10H2,1-2H3,(H,19,21)/t14-/m0/s1

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)=95.4805 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.45 g/mol  logS: -4.09647  SlogP: 2.66497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0275003  Sterimol/B1: 2.10972  Sterimol/B2: 3.28955  Sterimol/B3: 3.77269
  Sterimol/B4: 9.45399  Sterimol/L: 19.1349 
 
 Surface and Volume Properties
  Accessible surface: 662.346  Positive charged surface: 492.426  Negative charged surface: 169.921  Volume: 339
  Hydrophobic surface: 581.393  Hydrophilic surface: 80.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.