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CHEMBLOCK-ZINC04593256

 MMsINC code: MMs00559768
Type: Ionized
Formula: C21H25N2O5S-
SMILES:   S(=O)(=O)(NC(CC(=O)[O-])c1ccc(cc1)C(C)(C)C)c1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H26N2O5S/c1-14(24)22-17-9-11-18(12-10-17)29(27,28)23-19(13-20(25)26)15-5-7-16(8-6-15)21(2,3)4/h5-12,19,23H,13H2,1-4H3,(H,22,24)(H,25,26)/p-1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.9076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.506 g/mol  logS: -5.358  SlogP: 2.1976  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185578  Sterimol/B1: 2.46126  Sterimol/B2: 2.89605  Sterimol/B3: 5.2133
  Sterimol/B4: 8.54289  Sterimol/L: 15.2954 
 
 Surface and Volume Properties
  Accessible surface: 606.426  Positive charged surface: 330.714  Negative charged surface: 275.712  Volume: 390.125
  Hydrophobic surface: 372.976  Hydrophilic surface: 233.45
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00559767
CHEMBLOCK-ZINC04593256