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ENAMINE-ZINC06046427

 MMsINC code: MMs01650315
Type: Neutral
Formula: C19H25N3O6S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)N1CCNC(=O)C1CC(OC)=O
InChI:   InChI=1/C19H25N3O6S/c1-28-17(23)13-16-18(24)20-9-12-22(16)19(25)14-5-7-15(8-6-14)29(26,27)21-10-3-2-4-11-21/h5-8,16H,2-4,9-13H2,1H3,(H,20,24)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.788 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.49 g/mol  logS: -2.70423  SlogP: 0.3649  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0570684  Sterimol/B1: 2.3197  Sterimol/B2: 3.21102  Sterimol/B3: 4.7285
  Sterimol/B4: 9.90613  Sterimol/L: 17.4201 
 
 Surface and Volume Properties
  Accessible surface: 645.712  Positive charged surface: 450.025  Negative charged surface: 195.686  Volume: 374.875
  Hydrophobic surface: 482.635  Hydrophilic surface: 163.077
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.