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ASINEX-ZINC00827257

 MMsINC code: MMs00183624
Type: Neutral
Formula: C23H21BrN2O6S
SMILES:   Brc1ccc(cc1S(=O)(=O)N1CCCCC1)C(Oc1cc(NC(=O)c2occc2)ccc1)=O
InChI:   InChI=1/C23H21BrN2O6S/c24-19-10-9-16(14-21(19)33(29,30)26-11-2-1-3-12-26)23(28)32-18-7-4-6-17(15-18)25-22(27)20-8-5-13-31-20/h4-10,13-15H,1-3,11-12H2,(H,25,27)

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Potential Energy
Epot(MMFF94)=113.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.399 g/mol  logS: -6.9786  SlogP: 4.6882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.059726  Sterimol/B1: 2.54971  Sterimol/B2: 4.15712  Sterimol/B3: 5.30344
  Sterimol/B4: 9.25947  Sterimol/L: 21.573 
 
 Surface and Volume Properties
  Accessible surface: 746.32  Positive charged surface: 392.613  Negative charged surface: 353.707  Volume: 425.625
  Hydrophobic surface: 614.266  Hydrophilic surface: 132.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0
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Ions/Tautomers related molecules: no related molecules available.