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ENAMINE-ZINC00127379

 MMsINC code: MMs01224788
Type: Ionized
Formula: C10H7NO6S-2
SMILES:   S(CCC(=O)[O-])c1ccc(cc1[N+](=O)[O-])C(=O)[O-]
InChI:   InChI=1/C10H9NO6S/c12-9(13)3-4-18-8-2-1-6(10(14)15)5-7(8)11(16)17/h1-2,5H,3-4H2,(H,12,13)(H,14,15)/p-2

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Potential Energy
Epot(MMFF94)=43.5964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.233 g/mol  logS: -3.56457  SlogP: -0.8096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388223  Sterimol/B1: 2.67651  Sterimol/B2: 2.82176  Sterimol/B3: 3.45784
  Sterimol/B4: 6.65461  Sterimol/L: 14.9194 
 
 Surface and Volume Properties
  Accessible surface: 446.345  Positive charged surface: 156.073  Negative charged surface: 290.271  Volume: 213.75
  Hydrophobic surface: 153.909  Hydrophilic surface: 292.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 4  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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Parent related molecule:


MMs01224787
ENAMINE-ZINC00127379