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AURORAFEINCHEMIE-ZINC02652367

 MMsINC code: MMs00455365
Type: Neutral
Formula: C21H22N2O5S
SMILES:   s1cccc1C(=O)N1CCCC1C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O
InChI:   InChI=1/C21H22N2O5S/c1-13(24)15-6-3-7-16(12-15)22-19(25)14(2)28-21(27)17-8-4-10-23(17)20(26)18-9-5-11-29-18/h3,5-7,9,11-12,14,17H,4,8,10H2,1-2H3,(H,22,25)/t14-,17-/m0/s1

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Potential Energy
Epot(MMFF94)=126.884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.482 g/mol  logS: -4.82815  SlogP: 3.1257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0512964  Sterimol/B1: 2.2938  Sterimol/B2: 3.31549  Sterimol/B3: 4.8927
  Sterimol/B4: 7.31049  Sterimol/L: 20.8087 
 
 Surface and Volume Properties
  Accessible surface: 696.464  Positive charged surface: 389.908  Negative charged surface: 306.556  Volume: 378.625
  Hydrophobic surface: 551.962  Hydrophilic surface: 144.502
 
 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.