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CHEMBRIDGE-ZINC04820519

MMsINC code: MMs00792721

Type: Neutral
Formula: C15H8BrClO2S
SMILES:   Brc1ccccc1OC(=O)c1sc2c(cccc2)c1Cl
InChI:   InChI=1/C15H8BrClO2S/c16-10-6-2-3-7-11(10)19-15(18)14-13(17)9-5-1-4-8-12(9)20-14/h1-8H

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=69.7208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.65 g/mol  logS: -6.97697  SlogP: 5.5364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571928  Sterimol/B1: 3.75196  Sterimol/B2: 4.05823  Sterimol/B3: 4.70776
  Sterimol/B4: 4.84188  Sterimol/L: 16.0692 
 
 Surface and Volume Properties
  Accessible surface: 518.698  Positive charged surface: 184.908  Negative charged surface: 328.32  Volume: 275.875
  Hydrophobic surface: 498.317  Hydrophilic surface: 20.381
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.