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ENAMINE-ZINC00948840

 MMsINC code: MMs01236540
Type: Neutral
Formula: C22H19NO5S
SMILES:   s1c(cc(C(OC)=O)c1NC(=O)C(OC(=O)C)c1ccccc1)-c1ccccc1
InChI:   InChI=1/C22H19NO5S/c1-14(24)28-19(16-11-7-4-8-12-16)20(25)23-21-17(22(26)27-2)13-18(29-21)15-9-5-3-6-10-15/h3-13,19H,1-2H3,(H,23,25)/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=93.4937 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.462 g/mol  logS: -6.51232  SlogP: 4.5401  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117739  Sterimol/B1: 2.11001  Sterimol/B2: 2.82353  Sterimol/B3: 6.78392
  Sterimol/B4: 11.3613  Sterimol/L: 16.0521 
 
 Surface and Volume Properties
  Accessible surface: 692.77  Positive charged surface: 392.364  Negative charged surface: 300.406  Volume: 375.375
  Hydrophobic surface: 610.173  Hydrophilic surface: 82.597
 
 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.