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


PUBCHEM-ZINC06269638

 MMsINC code: MMs03650352
Type: Neutral
Formula: C19H21N3O4S
SMILES:   s1cccc1C(=O)C(=O)NC(C(=O)N1CCN(CC1)c1ccccc1)CO
InChI:   InChI=1/C19H21N3O4S/c23-13-15(20-18(25)17(24)16-7-4-12-27-16)19(26)22-10-8-21(9-11-22)14-5-2-1-3-6-14/h1-7,12,15,23H,8-11,13H2,(H,20,25)/t15-/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)=175.856 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -3.40366  SlogP: 0.7567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0684634  Sterimol/B1: 2.75222  Sterimol/B2: 3.48938  Sterimol/B3: 3.78274
  Sterimol/B4: 7.94206  Sterimol/L: 19.1869 
 
 Surface and Volume Properties
  Accessible surface: 641.159  Positive charged surface: 381.495  Negative charged surface: 259.664  Volume: 351.5
  Hydrophobic surface: 484.857  Hydrophilic surface: 156.302
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.