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AURORAFEINCHEMIE-ZINC04063008

 MMsINC code: MMs00465077
Type: Neutral
Formula: C20H30N2O5S
SMILES:   S(=O)(=O)(N1CCCCC1C(=O)NC(C(OC(C)(C)C)=O)C)c1ccc(cc1)C
InChI:   InChI=1/C20H30N2O5S/c1-14-9-11-16(12-10-14)28(25,26)22-13-7-6-8-17(22)18(23)21-15(2)19(24)27-20(3,4)5/h9-12,15,17H,6-8,13H2,1-5H3,(H,21,23)/t15-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.535 g/mol  logS: -4.41609  SlogP: 2.38462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117058  Sterimol/B1: 2.47907  Sterimol/B2: 3.76826  Sterimol/B3: 5.54858
  Sterimol/B4: 9.60507  Sterimol/L: 16.9776 
 
 Surface and Volume Properties
  Accessible surface: 673.916  Positive charged surface: 448.587  Negative charged surface: 225.329  Volume: 388.75
  Hydrophobic surface: 530.773  Hydrophilic surface: 143.143
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.