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


APOLLO-ZINC00159473

 MMsINC code: MMs00045429
Type: Neutral
Formula: C8H8BrNO3S
SMILES:   BrCC(=O)Nc1ccsc1C(OC)=O
InChI:   InChI=1/C8H8BrNO3S/c1-13-8(12)7-5(2-3-14-7)10-6(11)4-9/h2-3H,4H2,1H3,(H,10,11)

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)=46.4145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.126 g/mol  logS: -2.8689  SlogP: 1.8681  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0196292  Sterimol/B1: 2.37111  Sterimol/B2: 2.39782  Sterimol/B3: 2.88822
  Sterimol/B4: 6.58525  Sterimol/L: 13.8197 
 
 Surface and Volume Properties
  Accessible surface: 426.517  Positive charged surface: 208.68  Negative charged surface: 217.837  Volume: 199.75
  Hydrophobic surface: 265.327  Hydrophilic surface: 161.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.