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PUBCHEM-ZINC03076681

 MMsINC code: MMs02990340
Type: Neutral
Formula: C22H15BrClNO5S2
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(Cl)cc3)c(O)c3c2cccc3)c
c1
InChI:   InChI=1/C22H15BrClNO5S2/c23-14-5-9-17(10-6-14)32(29,30)25-20-13-21(22(26)19-4-2-1-3-18(19)20)31(27,28)16-11-7-15(24)8-12-16/h1-13,25-26H

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Potential Energy
Epot(MMFF94)=94.8853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.853 g/mol  logS: -8.35188  SlogP: 5.5949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182599  Sterimol/B1: 2.72226  Sterimol/B2: 4.38482  Sterimol/B3: 6.22302
  Sterimol/B4: 8.63814  Sterimol/L: 17.7605 
 
 Surface and Volume Properties
  Accessible surface: 689.478  Positive charged surface: 242.22  Negative charged surface: 439.412  Volume: 415.5
  Hydrophobic surface: 545.791  Hydrophilic surface: 143.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.