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


CHEMDIV-ZINC06938995

MMsINC code: MMs01065615

Type: Neutral
Formula: C20H21N3O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1ccc(cc1)CN1C(=O)c2c(nccc2)C1=O
InChI:   InChI=1/C20H21N3O4S/c1-14-4-3-11-22(12-14)28(26,27)16-8-6-15(7-9-16)13-23-19(24)17-5-2-10-21-18(17)20(23)25/h2,5-10,14H,3-4,11-13H2,1H3/t14-/m0/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)=54.5674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -3.46689  SlogP: 2.5648  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544906  Sterimol/B1: 2.36223  Sterimol/B2: 4.05883  Sterimol/B3: 4.24046
  Sterimol/B4: 6.09812  Sterimol/L: 18.9698 
 
 Surface and Volume Properties
  Accessible surface: 630.307  Positive charged surface: 394.811  Negative charged surface: 235.496  Volume: 360
  Hydrophobic surface: 451.55  Hydrophilic surface: 178.757
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.