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PUBCHEM-ZINC05749690

 MMsINC code: MMs03370048
Type: Neutral
Formula: C12H8N2O4S
SMILES:   s1c(ccc1[N+](=O)[O-])\C=N\c1cc(ccc1)C(O)=O
InChI:   InChI=1/C12H8N2O4S/c15-12(16)8-2-1-3-9(6-8)13-7-10-4-5-11(19-10)14(17)18/h1-7H,(H,15,16)/b13-7+

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Potential Energy
Epot(MMFF94)=52.6473 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.272 g/mol  logS: -4.18718  SlogP: 3.1051  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208484  Sterimol/B1: 2.40001  Sterimol/B2: 2.49818  Sterimol/B3: 3.36105
  Sterimol/B4: 6.20195  Sterimol/L: 16.5125 
 
 Surface and Volume Properties
  Accessible surface: 477.386  Positive charged surface: 202.564  Negative charged surface: 274.822  Volume: 228.875
  Hydrophobic surface: 279.712  Hydrophilic surface: 197.674
 
 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


MMs03370049
PUBCHEM-ZINC05749690