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


CHEMBRIDGE-ZINC00434008

 MMsINC code: MMs00613772
Type: Neutral
Formula: C16H18N2O2S2
SMILES:   s1c2c(CCCCCC2)c(C(=O)N)c1NC(=O)c1sccc1
InChI:   InChI=1/C16H18N2O2S2/c17-14(19)13-10-6-3-1-2-4-7-11(10)22-16(13)18-15(20)12-8-5-9-21-12/h5,8-9H,1-4,6-7H2,(H2,17,19)(H,18,20)

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)=100.581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.464 g/mol  logS: -5.49792  SlogP: 3.81974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543478  Sterimol/B1: 3.21657  Sterimol/B2: 3.53244  Sterimol/B3: 3.69738
  Sterimol/B4: 6.04395  Sterimol/L: 15.9552 
 
 Surface and Volume Properties
  Accessible surface: 542.925  Positive charged surface: 306.922  Negative charged surface: 236.003  Volume: 298
  Hydrophobic surface: 418.496  Hydrophilic surface: 124.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.