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


CHEMDIV-ZINC05057697

 MMsINC code: MMs00984978
Type: Neutral
Formula: C18H24N2O3S
SMILES:   S(Cc1nc(oc1C)-c1ccc(cc1)C)CC(=O)NCCCOC
InChI:   InChI=1/C18H24N2O3S/c1-13-5-7-15(8-6-13)18-20-16(14(2)23-18)11-24-12-17(21)19-9-4-10-22-3/h5-8H,4,9-12H2,1-3H3,(H,19,21)

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)=66.5259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.467 g/mol  logS: -5.30772  SlogP: 3.61074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220469  Sterimol/B1: 2.15028  Sterimol/B2: 2.78044  Sterimol/B3: 3.87086
  Sterimol/B4: 8.32821  Sterimol/L: 23.8834 
 
 Surface and Volume Properties
  Accessible surface: 689.608  Positive charged surface: 482.889  Negative charged surface: 206.72  Volume: 346.5
  Hydrophobic surface: 570.579  Hydrophilic surface: 119.029
 
 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.