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AURORAFEINCHEMIE-ZINC02638496

 MMsINC code: MMs00455275
Type: Neutral
Formula: C19H28N2O5S
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)NC1CCCCC1)c1cc2OCCOc2cc1
InChI:   InChI=1/C19H28N2O5S/c1-13(2)18(19(22)20-14-6-4-3-5-7-14)21-27(23,24)15-8-9-16-17(12-15)26-11-10-25-16/h8-9,12-14,18,21H,3-7,10-11H2,1-2H3,(H,20,22)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.4298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.508 g/mol  logS: -3.84692  SlogP: 2.2096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191285  Sterimol/B1: 2.67235  Sterimol/B2: 5.17294  Sterimol/B3: 5.69251
  Sterimol/B4: 7.62962  Sterimol/L: 13.6697 
 
 Surface and Volume Properties
  Accessible surface: 615.965  Positive charged surface: 425.958  Negative charged surface: 190.007  Volume: 367.5
  Hydrophobic surface: 471.72  Hydrophilic surface: 144.245
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.