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PUBCHEM-ZINC06233226

 MMsINC code: MMs03626804
Type: Neutral
Formula: C23H18BrNO5S
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc3c(oc(-c4ccccc4)c3C(OCC)=O)cc2)cc1
InChI:   InChI=1/C23H18BrNO5S/c1-2-29-23(26)21-19-14-17(25-31(27,28)18-11-8-16(24)9-12-18)10-13-20(19)30-22(21)15-6-4-3-5-7-15/h3-14,25H,2H2,1H3

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Potential Energy
Epot(MMFF94)=83.5931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 500.369 g/mol  logS: -8.68656  SlogP: 5.8398  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148195  Sterimol/B1: 2.42946  Sterimol/B2: 4.34736  Sterimol/B3: 6.24094
  Sterimol/B4: 9.79757  Sterimol/L: 16.4081 
 
 Surface and Volume Properties
  Accessible surface: 724.33  Positive charged surface: 337.758  Negative charged surface: 381.148  Volume: 407.5
  Hydrophobic surface: 584.301  Hydrophilic surface: 140.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.