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


APOLLO-ZINC02159077

 MMsINC code: MMs00050788
Type: Neutral
Formula: C9H4BrCl3O4S
SMILES:   Brc1csc(C(OC)=O)c1OC(=O)C(Cl)=C(Cl)Cl
InChI:   InChI=1/C9H4BrCl3O4S/c1-16-9(15)6-5(3(10)2-18-6)17-8(14)4(11)7(12)13/h2H,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)=51.5674 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.456 g/mol  logS: -5.99855  SlogP: 4.3059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101182  Sterimol/B1: 2.80495  Sterimol/B2: 4.1813  Sterimol/B3: 4.19377
  Sterimol/B4: 7.90555  Sterimol/L: 12.8624 
 
 Surface and Volume Properties
  Accessible surface: 505.554  Positive charged surface: 144.356  Negative charged surface: 361.198  Volume: 253.625
  Hydrophobic surface: 454.092  Hydrophilic surface: 51.462
 
 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.