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


CHEMDIV-ZINC02960157

 MMsINC code: MMs00898614
Type: Neutral
Formula: C18H25N3O3S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)NC1CCCC1)(C)C
InChI:   InChI=1/C18H25N3O3S/c1-18(2,12-17(22)19-13-7-3-4-8-13)11-16-20-14-9-5-6-10-15(14)25(23,24)21-16/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3,(H,19,22)(H,20,21)

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)=55.2694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.482 g/mol  logS: -4.20773  SlogP: 2.8737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0537471  Sterimol/B1: 2.37778  Sterimol/B2: 4.50698  Sterimol/B3: 5.15779
  Sterimol/B4: 5.37127  Sterimol/L: 17.8097 
 
 Surface and Volume Properties
  Accessible surface: 601.089  Positive charged surface: 378.694  Negative charged surface: 222.395  Volume: 336.875
  Hydrophobic surface: 449.264  Hydrophilic surface: 151.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.