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PUBCHEM-ZINC02883581

 MMsINC code: MMs02953304
Type: Neutral
Formula: C24H19N5O3S2
SMILES:   S(c1cc(NS(=O)(=O)c2ccc(cc2)C)c2c(cccc2)c1O)c1nnnn1-c1ccccc1
InChI:   InChI=1/C24H19N5O3S2/c1-16-11-13-18(14-12-16)34(31,32)26-21-15-22(23(30)20-10-6-5-9-19(20)21)33-24-25-27-28-29(24)17-7-3-2-4-8-17/h2-15,26,30H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.58 g/mol  logS: -8.15202  SlogP: 4.78152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.163732  Sterimol/B1: 2.37143  Sterimol/B2: 2.55094  Sterimol/B3: 7.68118
  Sterimol/B4: 8.5436  Sterimol/L: 17.7872 
 
 Surface and Volume Properties
  Accessible surface: 705.263  Positive charged surface: 338.612  Negative charged surface: 331.681  Volume: 426.5
  Hydrophobic surface: 559.382  Hydrophilic surface: 145.881
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.