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IFLAB-ZINC00101249

 MMsINC code: MMs01973711
Type: Neutral
Formula: C15H16O4S
SMILES:   S(=O)(=O)(C(CC(=O)C)c1occc1)c1ccc(cc1)C
InChI:   InChI=1/C15H16O4S/c1-11-5-7-13(8-6-11)20(17,18)15(10-12(2)16)14-4-3-9-19-14/h3-9,15H,10H2,1-2H3/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=52.3678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.355 g/mol  logS: -3.73959  SlogP: 3.17762  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0951846  Sterimol/B1: 3.27109  Sterimol/B2: 3.45386  Sterimol/B3: 4.35187
  Sterimol/B4: 6.70089  Sterimol/L: 14.2855 
 
 Surface and Volume Properties
  Accessible surface: 503.34  Positive charged surface: 276.343  Negative charged surface: 226.997  Volume: 266.25
  Hydrophobic surface: 432.025  Hydrophilic surface: 71.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.