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


PUBCHEM-ZINC05527654

 MMsINC code: MMs03298319
Type: Neutral
Formula: C10H13NO3S2
SMILES:   s1cccc1C(=O)NC(CCSC)C(O)=O
InChI:   InChI=1/C10H13NO3S2/c1-15-6-4-7(10(13)14)11-9(12)8-3-2-5-16-8/h2-3,5,7H,4,6H2,1H3,(H,11,12)(H,13,14)/t7-/m1/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)=27.6257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.35 g/mol  logS: -2.52717  SlogP: 1.6842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0834471  Sterimol/B1: 2.08971  Sterimol/B2: 3.13811  Sterimol/B3: 3.6988
  Sterimol/B4: 8.79359  Sterimol/L: 13.5462 
 
 Surface and Volume Properties
  Accessible surface: 474.221  Positive charged surface: 234.396  Negative charged surface: 239.825  Volume: 228.5
  Hydrophobic surface: 315.305  Hydrophilic surface: 158.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03298320
PUBCHEM-ZINC05527654