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IFLAB-ZINC04139300

 MMsINC code: MMs02021563
Type: Neutral
Formula: C22H30N2O2S
SMILES:   s1cccc1C(N1CCOCC1)C(NC(=O)c1ccc(cc1)C(C)(C)C)C
InChI:   InChI=1/C22H30N2O2S/c1-16(20(19-6-5-15-27-19)24-11-13-26-14-12-24)23-21(25)17-7-9-18(10-8-17)22(2,3)4/h5-10,15-16,20H,11-14H2,1-4H3,(H,23,25)/t16-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.56 g/mol  logS: -5.64174  SlogP: 4.3329  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168029  Sterimol/B1: 2.34519  Sterimol/B2: 4.21683  Sterimol/B3: 6.86676
  Sterimol/B4: 7.44598  Sterimol/L: 15.2982 
 
 Surface and Volume Properties
  Accessible surface: 651.687  Positive charged surface: 432.295  Negative charged surface: 219.391  Volume: 391.375
  Hydrophobic surface: 545.8  Hydrophilic surface: 105.887
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs02021564
IFLAB-ZINC04139300