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ENAMINE-ZINC03447496

 MMsINC code: MMs01448342
Type: Neutral
Formula: C21H21NO3S
SMILES:   s1cc(nc1-c1ccc(cc1)C)COC(=O)COc1cccc(C)c1C
InChI:   InChI=1/C21H21NO3S/c1-14-7-9-17(10-8-14)21-22-18(13-26-21)11-25-20(23)12-24-19-6-4-5-15(2)16(19)3/h4-10,13H,11-12H2,1-3H3

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Potential Energy
Epot(MMFF94)=92.2585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.469 g/mol  logS: -6.42785  SlogP: 5.12396  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00419752  Sterimol/B1: 2.50813  Sterimol/B2: 2.51207  Sterimol/B3: 3.34276
  Sterimol/B4: 5.44466  Sterimol/L: 22.9871 
 
 Surface and Volume Properties
  Accessible surface: 678.173  Positive charged surface: 393.082  Negative charged surface: 285.091  Volume: 360.25
  Hydrophobic surface: 615.351  Hydrophilic surface: 62.822
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.