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PUBCHEM-ZINC01060260

 MMsINC code: MMs02762457
Type: Neutral
Formula: C24H25N3O5S2
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(NC(=O)c2ccc(NS(=O)(=O)c3ccccc3)cc2)
cc1
InChI:   InChI=1/C24H25N3O5S2/c28-24(19-9-11-21(12-10-19)26-33(29,30)22-7-3-1-4-8-22)25-20-13-15-23(16-14-20)34(31,32)27-17-5-2-6-18-27/h1,3-4,7-16,26H,2,5-6,17-18H2,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 499.612 g/mol  logS: -5.68442  SlogP: 3.9143  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423174  Sterimol/B1: 2.3502  Sterimol/B2: 3.2574  Sterimol/B3: 5.6267
  Sterimol/B4: 6.9345  Sterimol/L: 22.2834 
 
 Surface and Volume Properties
  Accessible surface: 753.566  Positive charged surface: 426.394  Negative charged surface: 327.172  Volume: 440.25
  Hydrophobic surface: 582.263  Hydrophilic surface: 171.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.