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PUBCHEM-ZINC00745620

 MMsINC code: MMs02736293
Type: Neutral
Formula: C21H26N2O2S2
SMILES:   S1CC(N(C(=O)c2sccc2)C1CC(C)C)C(=O)NCCc1ccccc1
InChI:   InChI=1/C21H26N2O2S2/c1-15(2)13-19-23(21(25)18-9-6-12-26-18)17(14-27-19)20(24)22-11-10-16-7-4-3-5-8-16/h3-9,12,15,17,19H,10-11,13-14H2,1-2H3,(H,22,24)/t17-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.583 g/mol  logS: -5.8145  SlogP: 4.03677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0455935  Sterimol/B1: 2.32324  Sterimol/B2: 3.63109  Sterimol/B3: 4.96369
  Sterimol/B4: 7.69939  Sterimol/L: 19.0815 
 
 Surface and Volume Properties
  Accessible surface: 668.892  Positive charged surface: 399.385  Negative charged surface: 269.507  Volume: 383.625
  Hydrophobic surface: 547.713  Hydrophilic surface: 121.179
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.