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


CHEMBRIDGE-ZINC00316045

 MMsINC code: MMs00607598
Type: Neutral
Formula: C17H20N2O2S2
SMILES:   s1c2c(CCC2)c(C(=O)N(CC)CC)c1NC(=O)c1sccc1
InChI:   InChI=1/C17H20N2O2S2/c1-3-19(4-2)17(21)14-11-7-5-8-12(11)23-16(14)18-15(20)13-9-6-10-22-13/h6,9-10H,3-5,7-8H2,1-2H3,(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)=78.1401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.491 g/mol  logS: -4.3947  SlogP: 4.03254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0979882  Sterimol/B1: 2.53662  Sterimol/B2: 4.86625  Sterimol/B3: 5.83557
  Sterimol/B4: 6.88325  Sterimol/L: 15.3387 
 
 Surface and Volume Properties
  Accessible surface: 572.226  Positive charged surface: 338.931  Negative charged surface: 233.295  Volume: 324
  Hydrophobic surface: 483.343  Hydrophilic surface: 88.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.