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


CHEMBRIDGE-ZINC00229232

 MMsINC code: MMs00596901
Type: Neutral
Formula: C17H20N2O2S2
SMILES:   s1c2c(CCCC2)c(C(=O)NC(C)C)c1NC(=O)c1sccc1
InChI:   InChI=1/C17H20N2O2S2/c1-10(2)18-16(21)14-11-6-3-4-7-12(11)23-17(14)19-15(20)13-8-5-9-22-13/h5,8-10H,3-4,6-7H2,1-2H3,(H,18,21)(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)=49.8959 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.491 g/mol  logS: -5.01591  SlogP: 4.07884  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0482225  Sterimol/B1: 3.28773  Sterimol/B2: 3.30994  Sterimol/B3: 3.69929
  Sterimol/B4: 8.97606  Sterimol/L: 15.5755 
 
 Surface and Volume Properties
  Accessible surface: 583.157  Positive charged surface: 343.379  Negative charged surface: 239.778  Volume: 321.25
  Hydrophobic surface: 478.235  Hydrophilic surface: 104.922
 
 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.