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ENAMINE-ZINC06114840

 MMsINC code: MMs01658389
Type: Neutral
Formula: C20H24N2O4S
SMILES:   s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)N(C(C)C)C(C)C)=O
InChI:   InChI=1/C20H24N2O4S/c1-13(2)22(14(3)4)18(23)12-26-20(25)15-7-5-8-16(11-15)21-19(24)17-9-6-10-27-17/h5-11,13-14H,12H2,1-4H3,(H,21,24)

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Potential Energy
Epot(MMFF94)=119.895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.488 g/mol  logS: -4.91869  SlogP: 3.8026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333583  Sterimol/B1: 2.38576  Sterimol/B2: 4.75038  Sterimol/B3: 5.34713
  Sterimol/B4: 6.02343  Sterimol/L: 20.6385 
 
 Surface and Volume Properties
  Accessible surface: 674.038  Positive charged surface: 359.832  Negative charged surface: 314.205  Volume: 366.375
  Hydrophobic surface: 491.75  Hydrophilic surface: 182.288
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.