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PUBCHEM-ZINC00739286

 MMsINC code: MMs02734852
Type: Neutral
Formula: C24H29BrN4O3S
SMILES:   Brc1ccc(S(=O)(=O)N(CC(=O)Nc2n(nc(c2)C(C)(C)C)-c2cc(ccc2)C)CC
)cc1
InChI:   InChI=1/C24H29BrN4O3S/c1-6-28(33(31,32)20-12-10-18(25)11-13-20)16-23(30)26-22-15-21(24(3,4)5)27-29(22)19-9-7-8-17(2)14-19/h7-15H,6,16H2,1-5H3,(H,26,30)

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Potential Energy
Epot(MMFF94)=123.192 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 533.491 g/mol  logS: -6.57026  SlogP: 4.89002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0832937  Sterimol/B1: 2.44861  Sterimol/B2: 5.75531  Sterimol/B3: 6.68823
  Sterimol/B4: 7.79544  Sterimol/L: 19.1874 
 
 Surface and Volume Properties
  Accessible surface: 797.666  Positive charged surface: 411.695  Negative charged surface: 385.971  Volume: 467
  Hydrophobic surface: 647.974  Hydrophilic surface: 149.692
 
 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.