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


ENAMINE-ZINC03567322

 MMsINC code: MMs01512166
Type: Neutral
Formula: C15H15NO3S2
SMILES:   s1c(ccc1C)C(OCC(=O)Nc1cc(SC)ccc1)=O
InChI:   InChI=1/C15H15NO3S2/c1-10-6-7-13(21-10)15(18)19-9-14(17)16-11-4-3-5-12(8-11)20-2/h3-8H,9H2,1-2H3,(H,16,17)

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)=69.1257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.421 g/mol  logS: -4.9045  SlogP: 3.57392  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0168494  Sterimol/B1: 2.28603  Sterimol/B2: 2.85561  Sterimol/B3: 3.37784
  Sterimol/B4: 6.64929  Sterimol/L: 19.6344 
 
 Surface and Volume Properties
  Accessible surface: 572.276  Positive charged surface: 297.38  Negative charged surface: 274.895  Volume: 290.625
  Hydrophobic surface: 443.972  Hydrophilic surface: 128.304
 
 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.