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


APOLLO-ZINC00160052

 MMsINC code: MMs00045664
Type: Neutral
Formula: C9H6Cl3NO3S
SMILES:   ClC(C(=O)Nc1sccc1C(OC)=O)=C(Cl)Cl
InChI:   InChI=1/C9H6Cl3NO3S/c1-16-9(15)4-2-3-17-8(4)13-7(14)5(10)6(11)12/h2-3H,1H3,(H,13,14)

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)=52.1142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.576 g/mol  logS: -4.92243  SlogP: 3.5765  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00743562  Sterimol/B1: 2.3734  Sterimol/B2: 2.37698  Sterimol/B3: 2.82532
  Sterimol/B4: 7.48316  Sterimol/L: 14.2371 
 
 Surface and Volume Properties
  Accessible surface: 470.116  Positive charged surface: 183.683  Negative charged surface: 286.434  Volume: 230.75
  Hydrophobic surface: 408.02  Hydrophilic surface: 62.096
 
 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.