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PUBCHEM-ZINC05116480

 MMsINC code: MMs03204218
Type: Ionized
Formula: C6H8N3O6S-
SMILES:   S(OCCn1c(ncc1[N+](=O)[O-])C)(=O)(=O)[O-]
InChI:   InChI=1/C6H9N3O6S/c1-5-7-4-6(9(10)11)8(5)2-3-15-16(12,13)14/h4H,2-3H2,1H3,(H,12,13,14)/p-1

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Potential Energy
Epot(MMFF94)=-1.35212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.211 g/mol  logS: -1.32352  SlogP: -0.15708  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0911834  Sterimol/B1: 2.49626  Sterimol/B2: 2.72437  Sterimol/B3: 3.42455
  Sterimol/B4: 6.88083  Sterimol/L: 12.1224 
 
 Surface and Volume Properties
  Accessible surface: 389.466  Positive charged surface: 162.049  Negative charged surface: 227.416  Volume: 183.5
  Hydrophobic surface: 178.651  Hydrophilic surface: 210.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 3  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:


MMs03204217
PUBCHEM-ZINC05116480