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


APOLLO-ZINC02170072

 MMsINC code: MMs00051027
Type: Neutral
Formula: C10H12O4S2
SMILES:   S(=O)(=O)(CCSCC(O)=O)c1ccccc1
InChI:   InChI=1/C10H12O4S2/c11-10(12)8-15-6-7-16(13,14)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)

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)=35.2042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.334 g/mol  logS: -2.51329  SlogP: 1.2781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0613718  Sterimol/B1: 2.9034  Sterimol/B2: 3.61736  Sterimol/B3: 3.61988
  Sterimol/B4: 4.66661  Sterimol/L: 16.2767 
 
 Surface and Volume Properties
  Accessible surface: 464.208  Positive charged surface: 241.45  Negative charged surface: 222.758  Volume: 219.75
  Hydrophobic surface: 278.989  Hydrophilic surface: 185.219
 
 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


MMs00051028
APOLLO-ZINC02170072