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ASINEX-ZINC00087689

 MMsINC code: MMs00072642
Type: Neutral
Formula: C16H19NO3S
SMILES:   S(=O)(=O)(N1CC(OC(C1)C)C)c1cc2c(cc1)cccc2
InChI:   InChI=1/C16H19NO3S/c1-12-10-17(11-13(2)20-12)21(18,19)16-8-7-14-5-3-4-6-15(14)9-16/h3-9,12-13H,10-11H2,1-2H3/t12-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=67.2118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.398 g/mol  logS: -4.12222  SlogP: 2.6377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19896  Sterimol/B1: 2.23794  Sterimol/B2: 3.47418  Sterimol/B3: 5.71518
  Sterimol/B4: 6.91406  Sterimol/L: 13.0647 
 
 Surface and Volume Properties
  Accessible surface: 499.142  Positive charged surface: 299.614  Negative charged surface: 192.44  Volume: 285.625
  Hydrophobic surface: 395.867  Hydrophilic surface: 103.275
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.