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


IFLAB-ZINC05144858

 MMsINC code: MMs02071136
Type: Neutral
Formula: C20H25N3O3S2
SMILES:   s1c(C)c(C)c(C#N)c1NC(=O)c1ccc(S(=O)(=O)N(CCCC)CC)cc1
InChI:   InChI=1/C20H25N3O3S2/c1-5-7-12-23(6-2)28(25,26)17-10-8-16(9-11-17)19(24)22-20-18(13-21)14(3)15(4)27-20/h8-11H,5-7,12H2,1-4H3,(H,22,24)

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)=67.7886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.57 g/mol  logS: -5.42964  SlogP: 4.29962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503872  Sterimol/B1: 2.56214  Sterimol/B2: 2.64468  Sterimol/B3: 5.56711
  Sterimol/B4: 8.50557  Sterimol/L: 18.7634 
 
 Surface and Volume Properties
  Accessible surface: 692.695  Positive charged surface: 394.949  Negative charged surface: 297.746  Volume: 394.125
  Hydrophobic surface: 496.66  Hydrophilic surface: 196.035
 
 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: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.