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PUBCHEM-ZINC01121915

 MMsINC code: MMs02774538
Type: Neutral
Formula: C24H24N2O6S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(OC)=O)C)c1ccc(Oc2ccccc2)cc1)C
InChI:   InChI=1/C24H24N2O6S/c1-17(23(27)25-22-12-8-7-11-21(22)24(28)31-2)26(33(3,29)30)18-13-15-20(16-14-18)32-19-9-5-4-6-10-19/h4-17H,1-3H3,(H,25,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.53 g/mol  logS: -5.78652  SlogP: 4.0587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138398  Sterimol/B1: 3.63721  Sterimol/B2: 4.90462  Sterimol/B3: 6.16644
  Sterimol/B4: 7.02246  Sterimol/L: 19.1892 
 
 Surface and Volume Properties
  Accessible surface: 735.703  Positive charged surface: 429.956  Negative charged surface: 305.747  Volume: 424.625
  Hydrophobic surface: 617.852  Hydrophilic surface: 117.851
 
 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.