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CHEMSTAR-ZINC04554658

 MMsINC code: MMs01118262
Type: Neutral
Formula: C18H17NO3S
SMILES:   s1c(ccc1C)C(=O)CC1(O)c2c(N(CC=C)C1=O)cccc2
InChI:   InChI=1/C18H17NO3S/c1-3-10-19-14-7-5-4-6-13(14)18(22,17(19)21)11-15(20)16-9-8-12(2)23-16/h3-9,22H,1,10-11H2,2H3/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=73.3635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.404 g/mol  logS: -3.9983  SlogP: 3.36122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12616  Sterimol/B1: 2.31688  Sterimol/B2: 5.24615  Sterimol/B3: 5.88272
  Sterimol/B4: 6.41654  Sterimol/L: 15.118 
 
 Surface and Volume Properties
  Accessible surface: 563.924  Positive charged surface: 305.26  Negative charged surface: 258.664  Volume: 306.875
  Hydrophobic surface: 437.376  Hydrophilic surface: 126.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.