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IFLAB-ZINC00036973

 MMsINC code: MMs01972188
Type: Neutral
Formula: C14H15NO3S
SMILES:   S(=O)(=O)(Nc1cc(C)c(O)c(c1)C)c1ccccc1
InChI:   InChI=1/C14H15NO3S/c1-10-8-12(9-11(2)14(10)16)15-19(17,18)13-6-4-3-5-7-13/h3-9,15-16H,1-2H3

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Potential Energy
Epot(MMFF94)=42.1429 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.344 g/mol  logS: -3.00571  SlogP: 2.80984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.2842  Sterimol/B1: 2.23464  Sterimol/B2: 4.16168  Sterimol/B3: 4.97941
  Sterimol/B4: 7.29999  Sterimol/L: 12.1301 
 
 Surface and Volume Properties
  Accessible surface: 478.03  Positive charged surface: 268.696  Negative charged surface: 209.335  Volume: 254.125
  Hydrophobic surface: 362.614  Hydrophilic surface: 115.416
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.