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PUBCHEM-ZINC05984511

 MMsINC code: MMs03476925
Type: Neutral
Formula: C21H28N2O3S
SMILES:   S(=O)(=O)(NC(C(CC)C)C(=O)NC(C)c1ccccc1)c1ccc(cc1)C
InChI:   InChI=1/C21H28N2O3S/c1-5-16(3)20(21(24)22-17(4)18-9-7-6-8-10-18)23-27(25,26)19-13-11-15(2)12-14-19/h6-14,16-17,20,23H,5H2,1-4H3,(H,22,24)/t16-,17+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.532 g/mol  logS: -5.21043  SlogP: 3.66092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.188624  Sterimol/B1: 2.12623  Sterimol/B2: 2.77094  Sterimol/B3: 5.70569
  Sterimol/B4: 10.7119  Sterimol/L: 15.577 
 
 Surface and Volume Properties
  Accessible surface: 673.756  Positive charged surface: 385.447  Negative charged surface: 288.309  Volume: 381.25
  Hydrophobic surface: 535.279  Hydrophilic surface: 138.477
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.