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IBS-ZINC04865531

 MMsINC code: MMs01902797
Type: Neutral
Formula: C16H15NO3S
SMILES:   s1c(C)c(C)c(C(O)=O)c1NC(=O)\C=C\c1ccccc1
InChI:   InChI=1/C16H15NO3S/c1-10-11(2)21-15(14(10)16(19)20)17-13(18)9-8-12-6-4-3-5-7-12/h3-9H,1-2H3,(H,17,18)(H,19,20)/b9-8+

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Potential Energy
Epot(MMFF94)=68.3902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.366 g/mol  logS: -4.26896  SlogP: 3.71504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00890871  Sterimol/B1: 2.8666  Sterimol/B2: 2.87529  Sterimol/B3: 4.51985
  Sterimol/B4: 5.39598  Sterimol/L: 17.1567 
 
 Surface and Volume Properties
  Accessible surface: 550.759  Positive charged surface: 279.537  Negative charged surface: 271.222  Volume: 282.5
  Hydrophobic surface: 424.449  Hydrophilic surface: 126.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01902798
IBS-ZINC04865531