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IBS-ZINC02092222

 MMsINC code: MMs01782559
Type: Neutral
Formula: C22H23NO6S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(Oc1cc2OC(=O)C=Cc2cc1)=O)c1ccc(cc1)C
InChI:   InChI=1/C22H23NO6S/c1-4-15(3)21(23-30(26,27)18-10-5-14(2)6-11-18)22(25)28-17-9-7-16-8-12-20(24)29-19(16)13-17/h5-13,15,21,23H,4H2,1-3H3/t15-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.396 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.493 g/mol  logS: -6.46937  SlogP: 3.22582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662119  Sterimol/B1: 2.18257  Sterimol/B2: 2.84118  Sterimol/B3: 6.33306
  Sterimol/B4: 6.35566  Sterimol/L: 19.8912 
 
 Surface and Volume Properties
  Accessible surface: 656.863  Positive charged surface: 348.847  Negative charged surface: 308.016  Volume: 384.375
  Hydrophobic surface: 467.683  Hydrophilic surface: 189.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.