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PUBCHEM-ZINC02868787

 MMsINC code: MMs02947757
Type: Neutral
Formula: C21H24BrN3O5S
SMILES:   Brc1ccc(N(S(=O)(=O)C)CC(=O)Nc2ccccc2C(=O)N2CCOCC2)cc1C
InChI:   InChI=1/C21H24BrN3O5S/c1-15-13-16(7-8-18(15)22)25(31(2,28)29)14-20(26)23-19-6-4-3-5-17(19)21(27)24-9-11-30-12-10-24/h3-8,13H,9-12,14H2,1-2H3,(H,23,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.409 g/mol  logS: -4.87735  SlogP: 2.63462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.171146  Sterimol/B1: 2.30444  Sterimol/B2: 4.18673  Sterimol/B3: 7.07021
  Sterimol/B4: 8.35409  Sterimol/L: 16.617 
 
 Surface and Volume Properties
  Accessible surface: 715.803  Positive charged surface: 417.178  Negative charged surface: 298.625  Volume: 417.125
  Hydrophobic surface: 602.262  Hydrophilic surface: 113.541
 
 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.