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PUBCHEM-ZINC06536878

 MMsINC code: MMs03787645
Type: Neutral
Formula: C7H3N3O5S2
SMILES:   s1c(nnc1SC(O)=O)-c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C7H3N3O5S2/c11-7(12)17-6-9-8-5(16-6)3-1-2-4(15-3)10(13)14/h1-2H,(H,11,12)

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Potential Energy
Epot(MMFF94)=44.7801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.249 g/mol  logS: -5.75089  SlogP: 2.4764  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.32694e-07  Sterimol/B1: 2.18891  Sterimol/B2: 2.19004  Sterimol/B3: 2.46247
  Sterimol/B4: 5.52396  Sterimol/L: 15.8667 
 
 Surface and Volume Properties
  Accessible surface: 431.556  Positive charged surface: 135.504  Negative charged surface: 296.052  Volume: 192.375
  Hydrophobic surface: 174.664  Hydrophilic surface: 256.892
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.