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ENAMINE-ZINC03229439

 MMsINC code: MMs01318215
Type: Neutral
Formula: C22H28N2O3S
SMILES:   S(=O)(=O)(N1CC(CC(C1)C)C)c1cc(ccc1)C(=O)Nc1cccc(C)c1C
InChI:   InChI=1/C22H28N2O3S/c1-15-11-16(2)14-24(13-15)28(26,27)20-9-6-8-19(12-20)22(25)23-21-10-5-7-17(3)18(21)4/h5-10,12,15-16H,11,13-14H2,1-4H3,(H,23,25)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.543 g/mol  logS: -5.06051  SlogP: 4.22234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0287809  Sterimol/B1: 3.38307  Sterimol/B2: 4.3021  Sterimol/B3: 4.8262
  Sterimol/B4: 6.01421  Sterimol/L: 19.3803 
 
 Surface and Volume Properties
  Accessible surface: 664.034  Positive charged surface: 406.721  Negative charged surface: 257.313  Volume: 386.375
  Hydrophobic surface: 547.8  Hydrophilic surface: 116.234
 
 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: no related molecules available.