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ENAMINE-ZINC06542296

 MMsINC code: MMs01669569
Type: Neutral
Formula: C22H22N2O3S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)C(NC(=O)Cc1ccc(cc1)-c1ccccc1)C
InChI:   InChI=1/C22H22N2O3S/c1-16(18-11-13-21(14-12-18)28(23,26)27)24-22(25)15-17-7-9-20(10-8-17)19-5-3-2-4-6-19/h2-14,16H,15H2,1H3,(H,24,25)(H2,23,26,27)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -6.34058  SlogP: 3.51637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380944  Sterimol/B1: 2.11348  Sterimol/B2: 2.53959  Sterimol/B3: 4.97229
  Sterimol/B4: 6.29339  Sterimol/L: 22.6331 
 
 Surface and Volume Properties
  Accessible surface: 689.216  Positive charged surface: 357.637  Negative charged surface: 319.831  Volume: 372.75
  Hydrophobic surface: 509.444  Hydrophilic surface: 179.772
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01669570
ENAMINE-ZINC06542296