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ENAMINE-ZINC03579025

 MMsINC code: MMs01516731
Type: Neutral
Formula: C21H26N2O4S
SMILES:   S(=O)(=O)(N(CC(=O)NC(CCc1ccccc1)C)C)c1ccc(cc1)C(=O)C
InChI:   InChI=1/C21H26N2O4S/c1-16(9-10-18-7-5-4-6-8-18)22-21(25)15-23(3)28(26,27)20-13-11-19(12-14-20)17(2)24/h4-8,11-14,16H,9-10,15H2,1-3H3,(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.515 g/mol  logS: -4.14163  SlogP: 2.64717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0705817  Sterimol/B1: 2.97913  Sterimol/B2: 4.2576  Sterimol/B3: 4.55503
  Sterimol/B4: 7.9869  Sterimol/L: 18.0617 
 
 Surface and Volume Properties
  Accessible surface: 672.758  Positive charged surface: 407.687  Negative charged surface: 265.07  Volume: 388.625
  Hydrophobic surface: 530.526  Hydrophilic surface: 142.232
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.