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ENAMINE-ZINC01462850

 MMsINC code: MMs01240621
Type: Tautomer
Formula: C6H6N2O3S
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)/b8-4-

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Potential Energy
Epot(MMFF94)=65.1012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.191 g/mol  logS: -0.51569  SlogP: 0.71442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0108364  Sterimol/B1: 2.18515  Sterimol/B2: 2.51196  Sterimol/B3: 3.29673
  Sterimol/B4: 4.91769  Sterimol/L: 11.5096 
 
 Surface and Volume Properties
  Accessible surface: 354.384  Positive charged surface: 194.273  Negative charged surface: 160.111  Volume: 150.625
  Hydrophobic surface: 171.077  Hydrophilic surface: 183.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Parent related molecule:


MMs01240620
ENAMINE-ZINC01462850