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ENAMINE-ZINC02633306

 MMsINC code: MMs01263801
Type: Neutral
Formula: C12H19NO3S
SMILES:   S(=O)(=O)(NCCCOC)c1cc(C)c(cc1)C
InChI:   InChI=1/C12H19NO3S/c1-10-5-6-12(9-11(10)2)17(14,15)13-7-4-8-16-3/h5-6,9,13H,4,7-8H2,1-3H3

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Potential Energy
Epot(MMFF94)=20.1055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.354 g/mol  logS: -2.51511  SlogP: 1.61824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0928381  Sterimol/B1: 2.55283  Sterimol/B2: 2.98038  Sterimol/B3: 5.17254
  Sterimol/B4: 6.86121  Sterimol/L: 15.3647 
 
 Surface and Volume Properties
  Accessible surface: 505.778  Positive charged surface: 338.641  Negative charged surface: 167.137  Volume: 246.125
  Hydrophobic surface: 413.638  Hydrophilic surface: 92.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.