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ENAMINE-ZINC01674930

 MMsINC code: MMs01243294
Type: Neutral
Formula: C6H6N2O3S
SMILES:   S=C1NC(=CC(=O)N1)C(OC)=O
InChI:   InChI=1/C6H6N2O3S/c1-11-5(10)3-2-4(9)8-6(12)7-3/h2H,1H3,(H2,7,8,9,12)

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Potential Energy
Epot(MMFF94)=-4.88917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.191 g/mol  logS: -2.35498  SlogP: -0.9524  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0131562  Sterimol/B1: 2.37427  Sterimol/B2: 2.37572  Sterimol/B3: 4.07255
  Sterimol/B4: 4.94084  Sterimol/L: 10.7584 
 
 Surface and Volume Properties
  Accessible surface: 353.91  Positive charged surface: 193.788  Negative charged surface: 160.122  Volume: 152.25
  Hydrophobic surface: 134.522  Hydrophilic surface: 219.388
 
 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: no related molecules available.