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NCID-ZINC05372301

 MMsINC code: MMs02456377
Type: Neutral
Formula: C8H9N3O4S
SMILES:   S(=O)(=O)(N\N=C/C(O)=O)c1cc(N)ccc1
InChI:   InChI=1/C8H9N3O4S/c9-6-2-1-3-7(4-6)16(14,15)11-10-5-8(12)13/h1-5,11H,9H2,(H,12,13)/b10-5-

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Potential Energy
Epot(MMFF94)=67.3356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.243 g/mol  logS: -1.46146  SlogP: -0.3825  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134459  Sterimol/B1: 2.4702  Sterimol/B2: 2.8427  Sterimol/B3: 4.63949
  Sterimol/B4: 5.68487  Sterimol/L: 12.7795 
 
 Surface and Volume Properties
  Accessible surface: 424.659  Positive charged surface: 236.362  Negative charged surface: 188.296  Volume: 192.875
  Hydrophobic surface: 161.038  Hydrophilic surface: 263.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02456378
NCID-ZINC05372301