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ASINEX-ZINC00667284

 MMsINC code: MMs00147199
Type: Neutral
Formula: C20H24N2O3S2
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)C(SCc2ccccc2)C)cc1
InChI:   InChI=1/C20H24N2O3S2/c1-16(26-15-17-7-3-2-4-8-17)20(23)21-18-9-11-19(12-10-18)27(24,25)22-13-5-6-14-22/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,21,23)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.8448 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.555 g/mol  logS: -5.1399  SlogP: 3.9979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0409987  Sterimol/B1: 2.1762  Sterimol/B2: 3.55573  Sterimol/B3: 4.84884
  Sterimol/B4: 7.47042  Sterimol/L: 20.928 
 
 Surface and Volume Properties
  Accessible surface: 689.875  Positive charged surface: 413.617  Negative charged surface: 276.258  Volume: 379
  Hydrophobic surface: 547.295  Hydrophilic surface: 142.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.