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


PUBCHEM-ZINC06487537

 MMsINC code: MMs03762377
Type: Neutral
Formula: C12H17NO4S3
SMILES:   S(=O)(=O)(NC(C(O)=O)CSCSC)c1ccc(cc1)C
InChI:   InChI=1/C12H17NO4S3/c1-9-3-5-10(6-4-9)20(16,17)13-11(12(14)15)7-19-8-18-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15)/t11-/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)=27.4226 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 335.469 g/mol  logS: -3.38188  SlogP: 1.78022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906098  Sterimol/B1: 2.641  Sterimol/B2: 3.83047  Sterimol/B3: 3.94153
  Sterimol/B4: 6.0014  Sterimol/L: 16.4218 
 
 Surface and Volume Properties
  Accessible surface: 549.909  Positive charged surface: 300.841  Negative charged surface: 249.068  Volume: 288.375
  Hydrophobic surface: 337.957  Hydrophilic surface: 211.952
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03762378
PUBCHEM-ZINC06487537