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


CHEMBRIDGE-ZINC02836897

 MMsINC code: MMs00723093
Type: Neutral
Formula: C19H20N2OS2
SMILES:   s1c2c(nc1SC(CC)C(=O)NC(C)c1ccccc1)cccc2
InChI:   InChI=1/C19H20N2OS2/c1-3-16(18(22)20-13(2)14-9-5-4-6-10-14)23-19-21-15-11-7-8-12-17(15)24-19/h4-13,16H,3H2,1-2H3,(H,20,22)/t13-,16-/m0/s1

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)=61.8079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.514 g/mol  logS: -6.48979  SlogP: 5.1399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860731  Sterimol/B1: 2.36871  Sterimol/B2: 3.465  Sterimol/B3: 4.34985
  Sterimol/B4: 9.52289  Sterimol/L: 17.0617 
 
 Surface and Volume Properties
  Accessible surface: 616.075  Positive charged surface: 336.4  Negative charged surface: 279.674  Volume: 342.75
  Hydrophobic surface: 496.071  Hydrophilic surface: 120.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.