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ENAMINE-ZINC02654716

 MMsINC code: MMs01277984
Type: Neutral
Formula: C25H24N2O7S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(OCC(=O)Nc1ccc(cc1)C(=O)C)=O)c1ccc(OCC
)cc1
InChI:   InChI=1/C25H24N2O7S/c1-3-33-22-12-14-23(15-13-22)35(31,32)27-21-10-6-19(7-11-21)25(30)34-16-24(29)26-20-8-4-18(5-9-20)17(2)28/h4-15,27H,3,16H2,1-2H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.54 g/mol  logS: -6.11474  SlogP: 3.8842  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0785557  Sterimol/B1: 2.13062  Sterimol/B2: 4.89705  Sterimol/B3: 5.33387
  Sterimol/B4: 9.87759  Sterimol/L: 22.4402 
 
 Surface and Volume Properties
  Accessible surface: 804.98  Positive charged surface: 461.047  Negative charged surface: 343.933  Volume: 445.25
  Hydrophobic surface: 569.354  Hydrophilic surface: 235.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.