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ASINEX-ZINC01811406

 MMsINC code: MMs00258268
Type: Neutral
Formula: C12H16N2O6S
SMILES:   S(=O)(=O)(NCCCCCC(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N2O6S/c15-12(16)8-2-1-5-9-13-21(19,20)11-7-4-3-6-10(11)14(17)18/h3-4,6-7,13H,1-2,5,8-9H2,(H,15,16)

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Potential Energy
Epot(MMFF94)=26.5018 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.334 g/mol  logS: -2.49616  SlogP: 1.5181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0963539  Sterimol/B1: 2.35109  Sterimol/B2: 3.97947  Sterimol/B3: 5.08145
  Sterimol/B4: 6.45166  Sterimol/L: 16.031 
 
 Surface and Volume Properties
  Accessible surface: 531.309  Positive charged surface: 290.402  Negative charged surface: 240.907  Volume: 265.75
  Hydrophobic surface: 301.709  Hydrophilic surface: 229.6
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00258269
ASINEX-ZINC01811406