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


PUBCHEM-ZINC02960241

 MMsINC code: MMs02967336
Type: Neutral
Formula: C15H16BrNO4S2
SMILES:   Brc1cc(\C=C\2/SC(=S)N(CCOC)C/2=O)c(O)c(OCC)c1
InChI:   InChI=1/C15H16BrNO4S2/c1-3-21-11-8-10(16)6-9(13(11)18)7-12-14(19)17(4-5-20-2)15(22)23-12/h6-8,18H,3-5H2,1-2H3/b12-7-

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)=91.9951 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.332 g/mol  logS: -5.48662  SlogP: 3.401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568959  Sterimol/B1: 2.74623  Sterimol/B2: 3.9664  Sterimol/B3: 4.21397
  Sterimol/B4: 7.18503  Sterimol/L: 18.2305 
 
 Surface and Volume Properties
  Accessible surface: 614.116  Positive charged surface: 350.542  Negative charged surface: 263.574  Volume: 330.75
  Hydrophobic surface: 424.499  Hydrophilic surface: 189.617
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.