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ASINEX-ZINC00297252

 MMsINC code: MMs00112506
Type: Neutral
Formula: C12H17NO3S
SMILES:   S(=O)(=O)(N1CCOCC1)c1cc(C)c(cc1)C
InChI:   InChI=1/C12H17NO3S/c1-10-3-4-12(9-11(10)2)17(14,15)13-5-7-16-8-6-13/h3-4,9H,5-8H2,1-2H3

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Potential Energy
Epot(MMFF94)=53.5524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.338 g/mol  logS: -2.53776  SlogP: 1.32434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814625  Sterimol/B1: 2.27009  Sterimol/B2: 3.45448  Sterimol/B3: 4.69766
  Sterimol/B4: 4.94392  Sterimol/L: 12.9374 
 
 Surface and Volume Properties
  Accessible surface: 458.17  Positive charged surface: 301.777  Negative charged surface: 156.392  Volume: 236.25
  Hydrophobic surface: 390.837  Hydrophilic surface: 67.333
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.