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IBS-ZINC02132454

 MMsINC code: MMs01793236
Type: Neutral
Formula: C27H25NO7S
SMILES:   S(=O)(=O)(NC(C(C)C)C(Oc1cc(O)c2c(OC(=CC2=O)c2ccccc2)c1)=O)c1
ccc(cc1)C
InChI:   InChI=1/C27H25NO7S/c1-16(2)26(28-36(32,33)20-11-9-17(3)10-12-20)27(31)34-19-13-21(29)25-22(30)15-23(35-24(25)14-19)18-7-5-4-6-8-18/h4-16,26,28-29H,1-3H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.563 g/mol  logS: -7.36969  SlogP: 4.22532  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0456389  Sterimol/B1: 2.37095  Sterimol/B2: 3.54273  Sterimol/B3: 5.00195
  Sterimol/B4: 9.67565  Sterimol/L: 20.9674 
 
 Surface and Volume Properties
  Accessible surface: 782.479  Positive charged surface: 421.174  Negative charged surface: 361.306  Volume: 456.625
  Hydrophobic surface: 574.515  Hydrophilic surface: 207.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.