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ENAMINE-ZINC02626717

 MMsINC code: MMs01259309
Type: Neutral
Formula: C24H27N5O6S2
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2ccc(S(=O)(=O)Nc3nc(nc(c3)C)C
)cc2)c(cc1)C
InChI:   InChI=1/C24H27N5O6S2/c1-16-4-7-21(37(33,34)29-10-12-35-13-11-29)15-22(16)24(30)27-19-5-8-20(9-6-19)36(31,32)28-23-14-17(2)25-18(3)26-23/h4-9,14-15H,10-13H2,1-3H3,(H,27,30)(H,25,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.2713 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 545.641 g/mol  logS: -5.21547  SlogP: 2.47586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0589976  Sterimol/B1: 2.07872  Sterimol/B2: 4.25874  Sterimol/B3: 4.77787
  Sterimol/B4: 10.4917  Sterimol/L: 19.8757 
 
 Surface and Volume Properties
  Accessible surface: 802.88  Positive charged surface: 488.087  Negative charged surface: 314.793  Volume: 470
  Hydrophobic surface: 604.588  Hydrophilic surface: 198.292
 
 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.