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ENAMINE-ZINC00137054

 MMsINC code: MMs01225151
Type: Neutral
Formula: C16H22N2O4S
SMILES:   S(=O)(=O)(N1CC2(CC(CC1C2)(C)C)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C16H22N2O4S/c1-15(2)8-12-9-16(3,10-15)11-17(12)23(21,22)14-7-5-4-6-13(14)18(19)20/h4-7,12H,8-11H2,1-3H3/t12-,16-/m0/s1

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Potential Energy
Epot(MMFF94)=85.0128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.428 g/mol  logS: -4.50197  SlogP: 3.1841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120592  Sterimol/B1: 2.84994  Sterimol/B2: 2.93531  Sterimol/B3: 4.69635
  Sterimol/B4: 6.83113  Sterimol/L: 13.8636 
 
 Surface and Volume Properties
  Accessible surface: 515.888  Positive charged surface: 288.198  Negative charged surface: 227.69  Volume: 304.875
  Hydrophobic surface: 364.981  Hydrophilic surface: 150.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.