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NCID-ZINC05459834

 MMsINC code: MMs02463642
Type: Neutral
Formula: C22H22N2O5S
SMILES:   S1(=O)C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C22H22N2O5S/c1-22(2)17(21(27)28)24-19(26)16(20(24)30(22)29)23-18(25)15(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,15-17,20H,1-2H3,(H,23,25)(H,27,28)/t16-,17+,20-,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.493 g/mol  logS: -4.39084  SlogP: 1.4657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153198  Sterimol/B1: 2.09551  Sterimol/B2: 4.22497  Sterimol/B3: 6.39184
  Sterimol/B4: 6.95145  Sterimol/L: 15.8877 
 
 Surface and Volume Properties
  Accessible surface: 650.215  Positive charged surface: 336.981  Negative charged surface: 278.238  Volume: 382.125
  Hydrophobic surface: 464.38  Hydrophilic surface: 185.835
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02463643
NCID-ZINC05459834