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PUBCHEM-ZINC00666093

 MMsINC code: MMs02723451
Type: Neutral
Formula: C25H28N2O3S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(cc1)CCC(=O)NC(C)c1ccccc1
InChI:   InChI=1/C25H28N2O3S/c1-19(22-9-5-3-6-10-22)26-25(28)18-15-21-13-16-24(17-14-21)31(29,30)27-20(2)23-11-7-4-8-12-23/h3-14,16-17,19-20,27H,15,18H2,1-2H3,(H,26,28)/t19-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.5027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 436.576 g/mol  logS: -5.5026  SlogP: 4.72707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486238  Sterimol/B1: 2.84283  Sterimol/B2: 3.54762  Sterimol/B3: 5.26814
  Sterimol/B4: 7.14791  Sterimol/L: 21.2713 
 
 Surface and Volume Properties
  Accessible surface: 756.285  Positive charged surface: 424.441  Negative charged surface: 331.844  Volume: 426
  Hydrophobic surface: 614.014  Hydrophilic surface: 142.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.