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AURORAFEINCHEMIE-ZINC02109543

 MMsINC code: MMs00450325
Type: Neutral
Formula: C21H32N2O5S
SMILES:   S(=O)(=O)(NC1(CCCCC1)C(=O)NC(C(OC(C)(C)C)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C21H32N2O5S/c1-15-9-11-17(12-10-15)29(26,27)23-21(13-7-6-8-14-21)19(25)22-16(2)18(24)28-20(3,4)5/h9-12,16,23H,6-8,13-14H2,1-5H3,(H,22,25)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.3285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.562 g/mol  logS: -5.0575  SlogP: 2.82262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13604  Sterimol/B1: 2.48318  Sterimol/B2: 3.1482  Sterimol/B3: 6.05029
  Sterimol/B4: 8.20032  Sterimol/L: 16.1376 
 
 Surface and Volume Properties
  Accessible surface: 614.148  Positive charged surface: 390.881  Negative charged surface: 223.268  Volume: 401.875
  Hydrophobic surface: 461.239  Hydrophilic surface: 152.909
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.