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PUBCHEM-ZINC02683870

 MMsINC code: MMs02909644
Type: Neutral
Formula: C23H25N5O6S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(cc(n
2)C)C)cc1
InChI:   InChI=1/C23H25N5O6S2/c1-16-15-17(2)25-23(24-16)27-35(30,31)20-9-5-19(6-10-20)26-22(29)18-3-7-21(8-4-18)36(32,33)28-11-13-34-14-12-28/h3-10,15H,11-14H2,1-2H3,(H,26,29)(H,24,25,27)

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Potential Energy
Epot(MMFF94)=60.5342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 531.614 g/mol  logS: -5.35313  SlogP: 2.16744  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0337142  Sterimol/B1: 2.40375  Sterimol/B2: 2.92153  Sterimol/B3: 5.3727
  Sterimol/B4: 8.23585  Sterimol/L: 22.9057 
 
 Surface and Volume Properties
  Accessible surface: 785.757  Positive charged surface: 468.274  Negative charged surface: 317.483  Volume: 452.375
  Hydrophobic surface: 570.704  Hydrophilic surface: 215.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.