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IBS-ZINC02167008

 MMsINC code: MMs01797766
Type: Neutral
Formula: C6H7N3O3S
SMILES:   s1cc(nc1N)/C(=N/OC)/C(O)=O
InChI:   InChI=1/C6H7N3O3S/c1-12-9-4(5(10)11)3-2-13-6(7)8-3/h2H,1H3,(H2,7,8)(H,10,11)/b9-4-

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Potential Energy
Epot(MMFF94)=44.866 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.206 g/mol  logS: -1.25835  SlogP: 0.1604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00904787  Sterimol/B1: 2.37438  Sterimol/B2: 2.37474  Sterimol/B3: 3.50674
  Sterimol/B4: 5.36828  Sterimol/L: 12.798 
 
 Surface and Volume Properties
  Accessible surface: 386.664  Positive charged surface: 256.09  Negative charged surface: 130.574  Volume: 165
  Hydrophobic surface: 193.643  Hydrophilic surface: 193.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs01797767
IBS-ZINC02167008