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AURORAFEINCHEMIE-ZINC03221232

 MMsINC code: MMs00455727
Type: Neutral
Formula: C22H22N2O3S
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)C(NC(=O)c1ccccc1)C(C)C
InChI:   InChI=1/C22H22N2O3S/c1-15(2)19(24-20(25)16-9-5-3-6-10-16)22(26)27-13-18-14-28-21(23-18)17-11-7-4-8-12-17/h3-12,14-15,19H,13H2,1-2H3,(H,24,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=105.654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.495 g/mol  logS: -6.14604  SlogP: 4.5743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.017401  Sterimol/B1: 2.36489  Sterimol/B2: 2.67911  Sterimol/B3: 3.72666
  Sterimol/B4: 7.41951  Sterimol/L: 21.9594 
 
 Surface and Volume Properties
  Accessible surface: 678.018  Positive charged surface: 374.478  Negative charged surface: 303.54  Volume: 375.875
  Hydrophobic surface: 573.063  Hydrophilic surface: 104.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.