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IBS-ZINC02091845

 MMsINC code: MMs01782454
Type: Neutral
Formula: C23H23NO6S
SMILES:   S(=O)(=O)(NC(C(Oc1cc2OC(=O)C3=C(CCCC3)c2cc1)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C23H23NO6S/c1-14-7-10-17(11-8-14)31(27,28)24-15(2)22(25)29-16-9-12-19-18-5-3-4-6-20(18)23(26)30-21(19)13-16/h7-13,15,24H,3-6H2,1-2H3/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.504 g/mol  logS: -6.82636  SlogP: 3.51402  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390332  Sterimol/B1: 2.52097  Sterimol/B2: 3.35912  Sterimol/B3: 5.52234
  Sterimol/B4: 6.6792  Sterimol/L: 21.9609 
 
 Surface and Volume Properties
  Accessible surface: 698.438  Positive charged surface: 404.23  Negative charged surface: 294.207  Volume: 394.5
  Hydrophobic surface: 515.961  Hydrophilic surface: 182.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1
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Ions/Tautomers related molecules: no related molecules available.