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MAYBRIDGE-ZINC02564938

 MMsINC code: MMs02159765
Type: Neutral
Formula: C8H5N3O6S
SMILES:   S(CC(O)=O)c1oc(nn1)-c1oc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=50.7417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.209 g/mol  logS: -5.63983  SlogP: 1.4145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00392727  Sterimol/B1: 2.3744  Sterimol/B2: 2.37572  Sterimol/B3: 2.52324
  Sterimol/B4: 5.91892  Sterimol/L: 17.0279 
 
 Surface and Volume Properties
  Accessible surface: 452.894  Positive charged surface: 178.982  Negative charged surface: 273.912  Volume: 199.875
  Hydrophobic surface: 124.642  Hydrophilic surface: 328.252
 
 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


MMs02159766
MAYBRIDGE-ZINC02564938