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PUBCHEM-ZINC02974343

 MMsINC code: MMs02970706
Type: Neutral
Formula: C26H24N4O6S2
SMILES:   S(=O)(=O)(Nc1c2c(ccc1)c(NS(=O)(=O)c1ccc(NC(=O)C)cc1)ccc2)c1c
cc(NC(=O)C)cc1
InChI:   InChI=1/C26H24N4O6S2/c1-17(31)27-19-9-13-21(14-10-19)37(33,34)29-25-7-3-6-24-23(25)5-4-8-26(24)30-38(35,36)22-15-11-20(12-16-22)28-18(2)32/h3-16,29-30H,1-2H3,(H,27,31)(H,28,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.632 g/mol  logS: -7.00534  SlogP: 4.3582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20869  Sterimol/B1: 2.35491  Sterimol/B2: 3.98399  Sterimol/B3: 5.56152
  Sterimol/B4: 12.6435  Sterimol/L: 15.7712 
 
 Surface and Volume Properties
  Accessible surface: 787.583  Positive charged surface: 405.7  Negative charged surface: 374.691  Volume: 468.375
  Hydrophobic surface: 538.969  Hydrophilic surface: 248.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.