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


IFLAB-ZINC05241395

 MMsINC code: MMs02081193
Type: Neutral
Formula: C19H19N3O4S2
SMILES:   s1c2c(CCN(C2)C(=O)C)c(C#N)c1NC(=O)c1cc(S(=O)(=O)CC)ccc1
InChI:   InChI=1/C19H19N3O4S2/c1-3-28(25,26)14-6-4-5-13(9-14)18(24)21-19-16(10-20)15-7-8-22(12(2)23)11-17(15)27-19/h4-6,9H,3,7-8,11H2,1-2H3,(H,21,24)

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)=84.3461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.51 g/mol  logS: -4.523  SlogP: 2.83665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0233361  Sterimol/B1: 2.46163  Sterimol/B2: 2.62254  Sterimol/B3: 4.0798
  Sterimol/B4: 8.4445  Sterimol/L: 19.5163 
 
 Surface and Volume Properties
  Accessible surface: 656.973  Positive charged surface: 362.911  Negative charged surface: 294.062  Volume: 365
  Hydrophobic surface: 436.278  Hydrophilic surface: 220.695
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.