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PUBCHEM-ZINC06282511

 MMsINC code: MMs03658160
Type: Neutral
Formula: C20H21BrN2O5S
SMILES:   Brc1ccc(S(=O)(=O)N(Cc2cc3cc(OC)ccc3nc2O)CCCO)cc1
InChI:   InChI=1/C20H21BrN2O5S/c1-28-17-5-8-19-14(12-17)11-15(20(25)22-19)13-23(9-2-10-24)29(26,27)18-6-3-16(21)4-7-18/h3-8,11-12,24H,2,9-10,13H2,1H3,(H,22,25)

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Potential Energy
Epot(MMFF94)=66.6409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.367 g/mol  logS: -4.74419  SlogP: 3.5512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260252  Sterimol/B1: 2.32352  Sterimol/B2: 4.88066  Sterimol/B3: 6.71342
  Sterimol/B4: 6.88452  Sterimol/L: 15.5163 
 
 Surface and Volume Properties
  Accessible surface: 644.225  Positive charged surface: 371.399  Negative charged surface: 268.993  Volume: 389.875
  Hydrophobic surface: 451.676  Hydrophilic surface: 192.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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
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Ions/Tautomers related molecules: no related molecules available.