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ENAMINE-ZINC03247444

 MMsINC code: MMs01328668
Type: Neutral
Formula: C20H19NO3S
SMILES:   s1cc(nc1-c1ccccc1)COC(=O)COc1ccccc1CC
InChI:   InChI=1/C20H19NO3S/c1-2-15-8-6-7-11-18(15)23-13-19(22)24-12-17-14-25-20(21-17)16-9-4-3-5-10-16/h3-11,14H,2,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=83.0802 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.442 g/mol  logS: -5.99523  SlogP: 4.76107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00864297  Sterimol/B1: 2.09473  Sterimol/B2: 2.56429  Sterimol/B3: 3.48037
  Sterimol/B4: 7.47044  Sterimol/L: 20.9696 
 
 Surface and Volume Properties
  Accessible surface: 645.445  Positive charged surface: 373.88  Negative charged surface: 271.565  Volume: 340.625
  Hydrophobic surface: 564.509  Hydrophilic surface: 80.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.