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


NCID-ZINC05955475

 MMsINC code: MMs02513116
Type: Neutral
Formula: C16H14N2O5S2
SMILES:   S1CC(=O)N(NS(=O)(=O)c2cc(ccc2)C(O)=O)C1c1ccccc1
InChI:   InChI=1/C16H14N2O5S2/c19-14-10-24-15(11-5-2-1-3-6-11)18(14)17-25(22,23)13-8-4-7-12(9-13)16(20)21/h1-9,15,17H,10H2,(H,20,21)/t15-/m0/s1

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)=95.1337 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.429 g/mol  logS: -4.44275  SlogP: 1.9478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.271175  Sterimol/B1: 2.81618  Sterimol/B2: 3.87385  Sterimol/B3: 6.00934
  Sterimol/B4: 7.98192  Sterimol/L: 13.6206 
 
 Surface and Volume Properties
  Accessible surface: 539.488  Positive charged surface: 266.32  Negative charged surface: 273.168  Volume: 315.125
  Hydrophobic surface: 299.584  Hydrophilic surface: 239.904
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02513117
NCID-ZINC05955475