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


CHEMDIV-ZINC04969559

 MMsINC code: MMs00975215
Type: Neutral
Formula: C18H19N3O2S
SMILES:   s1cccc1-c1nc(on1)CCC(=O)NCc1ccc(cc1)CC
InChI:   InChI=1/C18H19N3O2S/c1-2-13-5-7-14(8-6-13)12-19-16(22)9-10-17-20-18(21-23-17)15-4-3-11-24-15/h3-8,11H,2,9-10,12H2,1H3,(H,19,22)

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)=51.4639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -5.65284  SlogP: 3.87584  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035377  Sterimol/B1: 3.2855  Sterimol/B2: 3.46136  Sterimol/B3: 3.81202
  Sterimol/B4: 5.62184  Sterimol/L: 21.4851 
 
 Surface and Volume Properties
  Accessible surface: 640.151  Positive charged surface: 368.513  Negative charged surface: 271.638  Volume: 324.125
  Hydrophobic surface: 514.13  Hydrophilic surface: 126.021
 
 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.