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ASINEX-ZINC00870051

 MMsINC code: MMs00201330
Type: Neutral
Formula: C24H23BrN2O6S
SMILES:   Brc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(OC)=O)c2ccc(OCC)cc2)cc1
InChI:   InChI=1/C24H23BrN2O6S/c1-3-33-19-12-10-18(11-13-19)27(34(30,31)20-14-8-17(25)9-15-20)16-23(28)26-22-7-5-4-6-21(22)24(29)32-2/h4-15H,3,16H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 547.426 g/mol  logS: -6.96844  SlogP: 4.4684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604403  Sterimol/B1: 2.9455  Sterimol/B2: 3.46727  Sterimol/B3: 4.74224
  Sterimol/B4: 13.4913  Sterimol/L: 19.0232 
 
 Surface and Volume Properties
  Accessible surface: 803.357  Positive charged surface: 448.592  Negative charged surface: 354.765  Volume: 454.5
  Hydrophobic surface: 671.131  Hydrophilic surface: 132.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 1
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Ions/Tautomers related molecules: no related molecules available.