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


MAYBRIDGE-ZINC01026595

 MMsINC code: MMs02148568
Type: Neutral
Formula: C13H7Br2ClO4S
SMILES:   Brc1c(OC(=O)c2ccc(Cl)cc2)c(sc1Br)C(OC)=O
InChI:   InChI=1/C13H7Br2ClO4S/c1-19-13(18)10-9(8(14)11(15)21-10)20-12(17)6-2-4-7(16)5-3-6/h2-5H,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)=59.8863 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.522 g/mol  logS: -6.91367  SlogP: 4.9323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104497  Sterimol/B1: 1.969  Sterimol/B2: 3.72392  Sterimol/B3: 3.83642
  Sterimol/B4: 9.85295  Sterimol/L: 14.467 
 
 Surface and Volume Properties
  Accessible surface: 568.366  Positive charged surface: 198.338  Negative charged surface: 370.028  Volume: 298.25
  Hydrophobic surface: 516.615  Hydrophilic surface: 51.751
 
 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: 0
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.