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ENAMINE-ZINC03526043

 MMsINC code: MMs01491644
Type: Neutral
Formula: C23H21BrN2O7S
SMILES:   Brc1ccc(NC(=O)COC(=O)c2cc(S(=O)(=O)Nc3ccccc3OC)ccc2O)cc1C
InChI:   InChI=1/C23H21BrN2O7S/c1-14-11-15(7-9-18(14)24)25-22(28)13-33-23(29)17-12-16(8-10-20(17)27)34(30,31)26-19-5-3-4-6-21(19)32-2/h3-12,26-27H,13H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 549.398 g/mol  logS: -6.36417  SlogP: 4.06802  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0654146  Sterimol/B1: 4.67036  Sterimol/B2: 4.67903  Sterimol/B3: 5.31845
  Sterimol/B4: 6.65299  Sterimol/L: 20.6615 
 
 Surface and Volume Properties
  Accessible surface: 786.357  Positive charged surface: 430.825  Negative charged surface: 355.532  Volume: 439
  Hydrophobic surface: 578.783  Hydrophilic surface: 207.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.