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


IFLAB-ZINC05240951

 MMsINC code: MMs02080950
Type: Neutral
Formula: C19H17NO5S2
SMILES:   s1c2c(cccc2)c(NC(=O)c2ccccc2S(=O)(=O)CC)c1C(OC)=O
InChI:   InChI=1/C19H17NO5S2/c1-3-27(23,24)15-11-7-5-9-13(15)18(21)20-16-12-8-4-6-10-14(12)26-17(16)19(22)25-2/h4-11H,3H2,1-2H3,(H,20,21)

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)=119.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.479 g/mol  logS: -5.85785  SlogP: 3.7338  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231723  Sterimol/B1: 2.45873  Sterimol/B2: 4.159  Sterimol/B3: 6.31833
  Sterimol/B4: 8.31231  Sterimol/L: 13.0277 
 
 Surface and Volume Properties
  Accessible surface: 603.47  Positive charged surface: 336.684  Negative charged surface: 263.981  Volume: 346.25
  Hydrophobic surface: 495.793  Hydrophilic surface: 107.677
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.