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


NCID-ZINC01763610

 MMsINC code: MMs02368605
Type: Neutral
Formula: C16H18O4S2
SMILES:   s1cccc1C(C(C(OCC)=O)c1ccsc1)C(OCC)=O
InChI:   InChI=1/C16H18O4S2/c1-3-19-15(17)13(11-7-9-21-10-11)14(16(18)20-4-2)12-6-5-8-22-12/h5-10,13-14H,3-4H2,1-2H3/t13-,14-/m1/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)=46.6832 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.448 g/mol  logS: -3.92958  SlogP: 3.8032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109242  Sterimol/B1: 3.37141  Sterimol/B2: 3.49824  Sterimol/B3: 4.3203
  Sterimol/B4: 8.03946  Sterimol/L: 13.7038 
 
 Surface and Volume Properties
  Accessible surface: 584.852  Positive charged surface: 335.446  Negative charged surface: 249.406  Volume: 309.375
  Hydrophobic surface: 500.368  Hydrophilic surface: 84.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.