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


ENAMINE-ZINC05216505

 MMsINC code: MMs01600580
Type: Neutral
Formula: C18H18N2O4S
SMILES:   s1c(ccc1C)C(OCC(=O)N1c2c(NC(=O)CC1C)cccc2)=O
InChI:   InChI=1/C18H18N2O4S/c1-11-9-16(21)19-13-5-3-4-6-14(13)20(11)17(22)10-24-18(23)15-8-7-12(2)25-15/h3-8,11H,9-10H2,1-2H3,(H,19,21)/t11-/m1/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)=97.5571 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.418 g/mol  logS: -4.33717  SlogP: 2.97722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0855184  Sterimol/B1: 3.2736  Sterimol/B2: 3.98228  Sterimol/B3: 4.58184
  Sterimol/B4: 6.66074  Sterimol/L: 16.0269 
 
 Surface and Volume Properties
  Accessible surface: 594.702  Positive charged surface: 321.079  Negative charged surface: 273.623  Volume: 323.625
  Hydrophobic surface: 441.88  Hydrophilic surface: 152.822
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.