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ENAMINE-ZINC06083024

 MMsINC code: MMs01653318
Type: Neutral
Formula: C12H16N2O6S
SMILES:   S(=O)(=O)(NC(C(C)C)C(OC)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N2O6S/c1-8(2)11(12(15)20-3)13-21(18,19)10-7-5-4-6-9(10)14(16)17/h4-8,11,13H,1-3H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=56.1897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.334 g/mol  logS: -3.15201  SlogP: 1.0707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.251233  Sterimol/B1: 4.0798  Sterimol/B2: 4.46631  Sterimol/B3: 4.69881
  Sterimol/B4: 5.83065  Sterimol/L: 12.5435 
 
 Surface and Volume Properties
  Accessible surface: 488.787  Positive charged surface: 277.128  Negative charged surface: 211.659  Volume: 263.375
  Hydrophobic surface: 332.998  Hydrophilic surface: 155.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.