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


IFLAB-ZINC05241342

 MMsINC code: MMs02081166
Type: Neutral
Formula: C17H16N2O3S2
SMILES:   s1c2c(CCC2)c(C#N)c1NC(=O)c1cc(S(=O)(=O)CC)ccc1
InChI:   InChI=1/C17H16N2O3S2/c1-2-24(21,22)12-6-3-5-11(9-12)16(20)19-17-14(10-18)13-7-4-8-15(13)23-17/h3,5-6,9H,2,4,7-8H2,1H3,(H,19,20)

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)=92.1628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -4.7123  SlogP: 3.15432  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0223141  Sterimol/B1: 2.36332  Sterimol/B2: 2.47255  Sterimol/B3: 4.0725
  Sterimol/B4: 7.27006  Sterimol/L: 18.3883 
 
 Surface and Volume Properties
  Accessible surface: 592.27  Positive charged surface: 330.205  Negative charged surface: 262.066  Volume: 316.125
  Hydrophobic surface: 413.486  Hydrophilic surface: 178.784
 
 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.