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PUBCHEM-ZINC00676816

 MMsINC code: MMs02725759
Type: Neutral
Formula: C24H28N4O4S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)COc2ccccc2C(CC)C)cc1
InChI:   InChI=1/C24H28N4O4S/c1-5-16(2)21-8-6-7-9-22(21)32-15-23(29)27-19-10-12-20(13-11-19)33(30,31)28-24-25-17(3)14-18(4)26-24/h6-14,16H,5,15H2,1-4H3,(H,27,29)(H,25,26,28)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.1088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -6.93104  SlogP: 4.42524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380681  Sterimol/B1: 2.63326  Sterimol/B2: 3.55702  Sterimol/B3: 5.34212
  Sterimol/B4: 8.97884  Sterimol/L: 20.9604 
 
 Surface and Volume Properties
  Accessible surface: 771.025  Positive charged surface: 471.549  Negative charged surface: 299.476  Volume: 440.125
  Hydrophobic surface: 573.335  Hydrophilic surface: 197.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.