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


ENAMINE-ZINC03334169

 MMsINC code: MMs01378686
Type: Neutral
Formula: C17H20N2O3S
SMILES:   s1c(ccc1C)C(=O)N(CC(=O)Nc1cc(OC)ccc1)CC
InChI:   InChI=1/C17H20N2O3S/c1-4-19(17(21)15-9-8-12(2)23-15)11-16(20)18-13-6-5-7-14(10-13)22-3/h5-10H,4,11H2,1-3H3,(H,18,20)

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)=124.351 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.424 g/mol  logS: -3.9191  SlogP: 3.16592  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0880614  Sterimol/B1: 2.51243  Sterimol/B2: 3.05539  Sterimol/B3: 4.4051
  Sterimol/B4: 10.0891  Sterimol/L: 15.4116 
 
 Surface and Volume Properties
  Accessible surface: 583.674  Positive charged surface: 382.742  Negative charged surface: 200.932  Volume: 312.875
  Hydrophobic surface: 486.375  Hydrophilic surface: 97.299
 
 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.