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


IBS-ZINC05032399

 MMsINC code: MMs01916279
Type: Neutral
Formula: C17H13NO4S2
SMILES:   S1\C(=C/c2oc(cc2)-c2ccc(cc2)C)\C(=O)N(CC(O)=O)C1=S
InChI:   InChI=1/C17H13NO4S2/c1-10-2-4-11(5-3-10)13-7-6-12(22-13)8-14-16(21)18(9-15(19)20)17(23)24-14/h2-8H,9H2,1H3,(H,19,20)/b14-8-

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)=46.1099 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.426 g/mol  logS: -6.85446  SlogP: 3.54082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.01873  Sterimol/B1: 3.0563  Sterimol/B2: 3.39418  Sterimol/B3: 3.43859
  Sterimol/B4: 7.83035  Sterimol/L: 17.9753 
 
 Surface and Volume Properties
  Accessible surface: 585.367  Positive charged surface: 276.053  Negative charged surface: 309.314  Volume: 313.375
  Hydrophobic surface: 359.516  Hydrophilic surface: 225.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01916280
IBS-ZINC05032399