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ENAMINE-ZINC03256309

 MMsINC code: MMs01333678
Type: Neutral
Formula: C23H22N4O7S3
SMILES:   s1cccc1S(=O)(=O)N(C)c1ccc(OCC(=O)Nc2ccc(S(=O)(=O)Nc3noc(c3)C
)cc2)cc1
InChI:   InChI=1/C23H22N4O7S3/c1-16-14-21(25-34-16)26-36(29,30)20-11-5-17(6-12-20)24-22(28)15-33-19-9-7-18(8-10-19)27(2)37(31,32)23-4-3-13-35-23/h3-14H,15H2,1-2H3,(H,24,28)(H,25,26)

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Potential Energy
Epot(MMFF94)=105.867 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 562.648 g/mol  logS: -6.06696  SlogP: 3.68792  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0235677  Sterimol/B1: 2.09613  Sterimol/B2: 2.93676  Sterimol/B3: 5.00603
  Sterimol/B4: 8.34428  Sterimol/L: 25.3421 
 
 Surface and Volume Properties
  Accessible surface: 830.496  Positive charged surface: 415.87  Negative charged surface: 414.626  Volume: 464.625
  Hydrophobic surface: 618.664  Hydrophilic surface: 211.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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.