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IBS-ZINC04085288

 MMsINC code: MMs01879525
Type: Neutral
Formula: C22H22N2O4S
SMILES:   S1C2N(C(C(=O)NC(Cc3ccccc3)C(O)=O)C1(C)C)C(=O)c1c2cccc1
InChI:   InChI=1/C22H22N2O4S/c1-22(2)17(24-19(26)14-10-6-7-11-15(14)20(24)29-22)18(25)23-16(21(27)28)12-13-8-4-3-5-9-13/h3-11,16-17,20H,12H2,1-2H3,(H,23,25)(H,27,28)/t16-,17+,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.494 g/mol  logS: -5.22107  SlogP: 2.94257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183042  Sterimol/B1: 2.51291  Sterimol/B2: 4.60349  Sterimol/B3: 4.80073
  Sterimol/B4: 8.55321  Sterimol/L: 15.5508 
 
 Surface and Volume Properties
  Accessible surface: 635.609  Positive charged surface: 357.316  Negative charged surface: 278.293  Volume: 375.125
  Hydrophobic surface: 459.851  Hydrophilic surface: 175.758
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01879526
IBS-ZINC04085288