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IBS-ZINC02123987

 MMsINC code: MMs01790874
Type: Neutral
Formula: C25H27NO7S
SMILES:   S(CCC(NC(OC(C)(C)C)=O)C(Oc1cc(O)c2c(OC(=CC2=O)c2ccccc2)c1)=O
)C
InChI:   InChI=1/C25H27NO7S/c1-25(2,3)33-24(30)26-17(10-11-34-4)23(29)31-16-12-18(27)22-19(28)14-20(32-21(22)13-16)15-8-6-5-7-9-15/h5-9,12-14,17,27H,10-11H2,1-4H3,(H,26,30)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.557 g/mol  logS: -6.95737  SlogP: 4.5602  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0422662  Sterimol/B1: 3.59277  Sterimol/B2: 3.71407  Sterimol/B3: 4.73092
  Sterimol/B4: 9.02015  Sterimol/L: 21.7264 
 
 Surface and Volume Properties
  Accessible surface: 782.982  Positive charged surface: 465.657  Negative charged surface: 317.325  Volume: 445.875
  Hydrophobic surface: 554.219  Hydrophilic surface: 228.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.