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


CHEMBRIDGE-ZINC00470401

 MMsINC code: MMs00626614
Type: Neutral
Formula: C16H20N2OS2
SMILES:   s1c2c(nc1SCC(=O)NC1CCCCC1C)cccc2
InChI:   InChI=1/C16H20N2OS2/c1-11-6-2-3-7-12(11)17-15(19)10-20-16-18-13-8-4-5-9-14(13)21-16/h4-5,8-9,11-12H,2-3,6-7,10H2,1H3,(H,17,19)/t11-,12+/m1/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)=44.5233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.481 g/mol  logS: -5.53861  SlogP: 4.0833  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692099  Sterimol/B1: 2.31007  Sterimol/B2: 2.98525  Sterimol/B3: 5.0981
  Sterimol/B4: 6.43095  Sterimol/L: 17.5176 
 
 Surface and Volume Properties
  Accessible surface: 568.647  Positive charged surface: 339.046  Negative charged surface: 229.602  Volume: 302.625
  Hydrophobic surface: 446.491  Hydrophilic surface: 122.156
 
 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: 0  Oprea's lead like rule: 1
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.