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


CHEMDIV-ZINC05151367

 MMsINC code: MMs00993087
Type: Neutral
Formula: C19H21N3O3S2
SMILES:   s1c2cc(S(=O)(=O)NCC(=O)NCCc3cc(ccc3)C)ccc2nc1C
InChI:   InChI=1/C19H21N3O3S2/c1-13-4-3-5-15(10-13)8-9-20-19(23)12-21-27(24,25)16-6-7-17-18(11-16)26-14(2)22-17/h3-7,10-11,21H,8-9,12H2,1-2H3,(H,20,23)

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)=47.7194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.527 g/mol  logS: -4.37612  SlogP: 2.55031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0438046  Sterimol/B1: 2.68971  Sterimol/B2: 5.12031  Sterimol/B3: 5.67912
  Sterimol/B4: 5.94375  Sterimol/L: 20.7372 
 
 Surface and Volume Properties
  Accessible surface: 689.929  Positive charged surface: 385.108  Negative charged surface: 304.821  Volume: 364.25
  Hydrophobic surface: 531.242  Hydrophilic surface: 158.687
 
 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.