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ENAMINE-ZINC07006111

 MMsINC code: MMs01719417
Type: Neutral
Formula: C19H20N2O3S
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)c1[nH]c(C)c(C(O)C)c1C
InChI:   InChI=1/C19H20N2O3S/c1-11-16(13(3)22)12(2)20-17(11)19(23)24-9-15-10-25-18(21-15)14-7-5-4-6-8-14/h4-8,10,13,20,22H,9H2,1-3H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=71.2704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.446 g/mol  logS: -4.41095  SlogP: 4.52724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0124287  Sterimol/B1: 2.02574  Sterimol/B2: 2.82496  Sterimol/B3: 3.56181
  Sterimol/B4: 7.25817  Sterimol/L: 20.499 
 
 Surface and Volume Properties
  Accessible surface: 620.239  Positive charged surface: 343.554  Negative charged surface: 276.685  Volume: 338.125
  Hydrophobic surface: 487.439  Hydrophilic surface: 132.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.