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


IFLAB-ZINC05240804

 MMsINC code: MMs02080871
Type: Neutral
Formula: C16H17NO3S2
SMILES:   s1ccc(C(OCC)=O)c1NC(=O)c1ccccc1SCC
InChI:   InChI=1/C16H17NO3S2/c1-3-20-16(19)12-9-10-22-15(12)17-14(18)11-7-5-6-8-13(11)21-4-2/h5-10H,3-4H2,1-2H3,(H,17,18)

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)=78.2418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.448 g/mol  logS: -5.37743  SlogP: 4.2891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00820953  Sterimol/B1: 2.37834  Sterimol/B2: 2.38078  Sterimol/B3: 4.8818
  Sterimol/B4: 6.9861  Sterimol/L: 18.0282 
 
 Surface and Volume Properties
  Accessible surface: 590.836  Positive charged surface: 346.216  Negative charged surface: 244.62  Volume: 307.125
  Hydrophobic surface: 469.264  Hydrophilic surface: 121.572
 
 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.