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


CHEMBRIDGE-ZINC01132064

 MMsINC code: MMs00667437
Type: Neutral
Formula: C12H8BrClN2O2S
SMILES:   Brc1oc(cc1)C(=O)NC(=S)Nc1ccc(Cl)cc1
InChI:   InChI=1/C12H8BrClN2O2S/c13-10-6-5-9(18-10)11(17)16-12(19)15-8-3-1-7(14)2-4-8/h1-6H,(H2,15,16,17,19)

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)=89.4493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.631 g/mol  logS: -6.70587  SlogP: 3.8223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0178818  Sterimol/B1: 2.45621  Sterimol/B2: 3.14521  Sterimol/B3: 3.66874
  Sterimol/B4: 5.29674  Sterimol/L: 17.4438 
 
 Surface and Volume Properties
  Accessible surface: 520.413  Positive charged surface: 190.603  Negative charged surface: 329.81  Volume: 263.25
  Hydrophobic surface: 398.807  Hydrophilic surface: 121.606
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.