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PUBCHEM-ZINC03067791

 MMsINC code: MMs02988835
Type: Neutral
Formula: C8H4N2O4S
SMILES:   S(C#N)c1cccc(C(O)=O)c1[N+](=O)[O-]
InChI:   InChI=1/C8H4N2O4S/c9-4-15-6-3-1-2-5(8(11)12)7(6)10(13)14/h1-3H,(H,11,12)

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Potential Energy
Epot(MMFF94)=47.5297 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.196 g/mol  logS: -3.59924  SlogP: 1.86618  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0204945  Sterimol/B1: 2.52222  Sterimol/B2: 2.86332  Sterimol/B3: 2.86681
  Sterimol/B4: 6.49478  Sterimol/L: 12.5246 
 
 Surface and Volume Properties
  Accessible surface: 372.438  Positive charged surface: 137.874  Negative charged surface: 234.564  Volume: 175.75
  Hydrophobic surface: 141.792  Hydrophilic surface: 230.646
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02988836
PUBCHEM-ZINC03067791