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PUBCHEM-ZINC02065596

 MMsINC code: MMs02868362
Type: Neutral
Formula: C19H24N2O5S
SMILES:   S(=O)(=O)(NC(C)c1ccccc1)c1ccc(OCC(=O)NCCCO)cc1
InChI:   InChI=1/C19H24N2O5S/c1-15(16-6-3-2-4-7-16)21-27(24,25)18-10-8-17(9-11-18)26-14-19(23)20-12-5-13-22/h2-4,6-11,15,21-22H,5,12-14H2,1H3,(H,20,23)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.2334 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.476 g/mol  logS: -3.54015  SlogP: 1.699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320584  Sterimol/B1: 2.5332  Sterimol/B2: 4.43232  Sterimol/B3: 5.18581
  Sterimol/B4: 5.96435  Sterimol/L: 22.2092 
 
 Surface and Volume Properties
  Accessible surface: 685.038  Positive charged surface: 417.435  Negative charged surface: 267.603  Volume: 362.875
  Hydrophobic surface: 479.569  Hydrophilic surface: 205.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.