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


IBS-ZINC05032698

 MMsINC code: MMs01916384
Type: Neutral
Formula: C19H17NO4S2
SMILES:   S1\C(=C\c2oc(cc2)-c2ccc(cc2)CC)\C(=O)N(C(C(O)=O)C)C1=S
InChI:   InChI=1/C19H17NO4S2/c1-3-12-4-6-13(7-5-12)15-9-8-14(24-15)10-16-17(21)20(19(25)26-16)11(2)18(22)23/h4-11H,3H2,1-2H3,(H,22,23)/b16-10+/t11-/m0/s1

Download   format file 
Drug Similarity  |  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)=91.0447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.48 g/mol  logS: -7.69689  SlogP: 4.18327  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048878  Sterimol/B1: 2.78373  Sterimol/B2: 2.90514  Sterimol/B3: 4.3997
  Sterimol/B4: 8.9755  Sterimol/L: 16.554 
 
 Surface and Volume Properties
  Accessible surface: 618.776  Positive charged surface: 316.16  Negative charged surface: 302.615  Volume: 344.75
  Hydrophobic surface: 382.809  Hydrophilic surface: 235.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01916385
IBS-ZINC05032698