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ANALYTICONDISCOVERY-ZINC04277777

 MMsINC code: MMs00035305
Type: Neutral
Formula: C19H27N3O7S
SMILES:   S(=O)(=O)(N1CC(N(CC1)C(=O)C)C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)C
InChI:   InChI=1/C19H27N3O7S/c1-13(23)22-10-9-21(30(4,26)27)12-17(22)18(24)20-16(19(25)29-3)11-14-5-7-15(28-2)8-6-14/h5-8,16-17H,9-12H2,1-4H3,(H,20,24)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.505 g/mol  logS: -2.15785  SlogP: -0.61223  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876569  Sterimol/B1: 2.37935  Sterimol/B2: 2.42284  Sterimol/B3: 5.28978
  Sterimol/B4: 11.3652  Sterimol/L: 17.2321 
 
 Surface and Volume Properties
  Accessible surface: 687.542  Positive charged surface: 479.209  Negative charged surface: 208.333  Volume: 394.875
  Hydrophobic surface: 553.928  Hydrophilic surface: 133.614
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.