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IFLAB-ZINC00125875

 MMsINC code: MMs01974483
Type: Ionized
Formula: C11H13N2O6S-
SMILES:   S(=O)(=O)(NC(C(C)C)C(=O)[O-])c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H14N2O6S/c1-7(2)10(11(14)15)12-20(18,19)9-6-4-3-5-8(9)13(16)17/h3-7,10,12H,1-2H3,(H,14,15)/p-1/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=26.6836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 301.299 g/mol  logS: -3.00013  SlogP: -0.3524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.155968  Sterimol/B1: 3.87644  Sterimol/B2: 4.03488  Sterimol/B3: 4.03589
  Sterimol/B4: 5.07214  Sterimol/L: 12.5354 
 
 Surface and Volume Properties
  Accessible surface: 453.92  Positive charged surface: 204.733  Negative charged surface: 249.187  Volume: 245.375
  Hydrophobic surface: 249.11  Hydrophilic surface: 204.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs01974482
IFLAB-ZINC00125875