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


ENAMINE-ZINC03364205

 MMsINC code: MMs01397651
Type: Neutral
Formula: C23H19N3O3S2
SMILES:   s1c2cc(NC(=O)c3cc(S(=O)(=O)N4CCc5c4cccc5)ccc3)ccc2nc1C
InChI:   InChI=1/C23H19N3O3S2/c1-15-24-20-10-9-18(14-22(20)30-15)25-23(27)17-6-4-7-19(13-17)31(28,29)26-12-11-16-5-2-3-8-21(16)26/h2-10,13-14H,11-12H2,1H3,(H,25,27)

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)=103.76 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.555 g/mol  logS: -5.95356  SlogP: 4.60839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0545861  Sterimol/B1: 3.20311  Sterimol/B2: 4.2442  Sterimol/B3: 4.53181
  Sterimol/B4: 7.38686  Sterimol/L: 21.0882 
 
 Surface and Volume Properties
  Accessible surface: 700.695  Positive charged surface: 370.113  Negative charged surface: 330.583  Volume: 397.125
  Hydrophobic surface: 587.705  Hydrophilic surface: 112.99
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.