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PUBCHEM-ZINC01128036

 MMsINC code: MMs02775774
Type: Neutral
Formula: C24H26N2O3S
SMILES:   S(=O)(=O)(Nc1cccc(C)c1C)c1cc(ccc1C)C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C24H26N2O3S/c1-15-9-12-21(18(4)13-15)25-24(27)20-11-10-17(3)23(14-20)30(28,29)26-22-8-6-7-16(2)19(22)5/h6-14,26H,1-5H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.549 g/mol  logS: -6.44596  SlogP: 5.2818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442144  Sterimol/B1: 3.23938  Sterimol/B2: 3.99536  Sterimol/B3: 4.0151
  Sterimol/B4: 8.17621  Sterimol/L: 18.9211 
 
 Surface and Volume Properties
  Accessible surface: 693.78  Positive charged surface: 377.486  Negative charged surface: 316.294  Volume: 406
  Hydrophobic surface: 599.042  Hydrophilic surface: 94.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.