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


ENAMINE-ZINC03272191

MMsINC code: MMs01343208

Type: Neutral
Formula: C18H20N2O3S
SMILES:   S(=O)(=O)(CC)c1cc2nc(oc2cc1)Nc1c(cccc1C)CC
InChI:   InChI=1/C18H20N2O3S/c1-4-13-8-6-7-12(3)17(13)20-18-19-15-11-14(24(21,22)5-2)9-10-16(15)23-18/h6-11H,4-5H2,1-3H3,(H,19,20)

Download   format file 
Drug Similarity  |  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)=60.4115 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.435 g/mol  logS: -5.54101  SlogP: 4.23579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707499  Sterimol/B1: 2.49727  Sterimol/B2: 3.93043  Sterimol/B3: 3.95986
  Sterimol/B4: 7.9473  Sterimol/L: 17.1795 
 
 Surface and Volume Properties
  Accessible surface: 591.68  Positive charged surface: 335.722  Negative charged surface: 255.958  Volume: 323.375
  Hydrophobic surface: 444.689  Hydrophilic surface: 146.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.