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ASINEX-ZINC00084645

 MMsINC code: MMs00072038
Type: Neutral
Formula: C12H16N2O6S
SMILES:   S(=O)(=O)(NC(CC(C)C)C(O)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C12H16N2O6S/c1-8(2)7-9(12(15)16)13-21(19,20)11-6-4-3-5-10(11)14(17)18/h3-6,8-9,13H,7H2,1-2H3,(H,15,16)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=86.5643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.334 g/mol  logS: -3.56835  SlogP: 1.3724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179157  Sterimol/B1: 2.49957  Sterimol/B2: 3.65605  Sterimol/B3: 3.91691
  Sterimol/B4: 7.37829  Sterimol/L: 12.4216 
 
 Surface and Volume Properties
  Accessible surface: 473.603  Positive charged surface: 234.014  Negative charged surface: 239.589  Volume: 258.375
  Hydrophobic surface: 234.724  Hydrophilic surface: 238.879
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00072039
ASINEX-ZINC00084645