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ENAMINE-ZINC01462850

 MMsINC code: MMs01240620
Type: Neutral
Formula: C6H5N2O3S-
SMILES:   s1cc(nc1/C(=N\O)/C(=O)[O-])C
InChI:   InChI=1/C6H6N2O3S/c1-3-2-12-5(7-3)4(8-11)6(9)10/h2,11H,1H3,(H,9,10)/p-1/b8-4-

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Potential Energy
Epot(MMFF94)=56.5062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.183 g/mol  logS: -0.77614  SlogP: -0.62028  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351775  Sterimol/B1: 2.91288  Sterimol/B2: 2.95276  Sterimol/B3: 2.95394
  Sterimol/B4: 4.95595  Sterimol/L: 10.7386 
 
 Surface and Volume Properties
  Accessible surface: 347.801  Positive charged surface: 146.781  Negative charged surface: 201.019  Volume: 146.75
  Hydrophobic surface: 170.469  Hydrophilic surface: 177.332
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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


MMs01240621
ENAMINE-ZINC01462850