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


CHEMDIV-ZINC01103307

 MMsINC code: MMs00862781
Type: Neutral
Formula: C15H9BrO4S
SMILES:   Brc1sc(cc1)C(=O)c1c2cc(OC(=O)C)ccc2oc1
InChI:   InChI=1/C15H9BrO4S/c1-8(17)20-9-2-3-12-10(6-9)11(7-19-12)15(18)13-4-5-14(16)21-13/h2-7H,1H3

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)=80.9254 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.203 g/mol  logS: -6.46486  SlogP: 4.4131  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123884  Sterimol/B1: 2.44845  Sterimol/B2: 2.78535  Sterimol/B3: 2.93602
  Sterimol/B4: 6.9485  Sterimol/L: 17.4541 
 
 Surface and Volume Properties
  Accessible surface: 531.561  Positive charged surface: 197.476  Negative charged surface: 328.433  Volume: 277.125
  Hydrophobic surface: 442.597  Hydrophilic surface: 88.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.