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IBS-ZINC02167008

 MMsINC code: MMs01797767
Type: Ionized
Formula: C6H6N3O3S-
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)/p-1/b9-4-

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Potential Energy
Epot(MMFF94)=43.404 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.198 g/mol  logS: -1.5188  SlogP: -1.1743  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0256784  Sterimol/B1: 2.95232  Sterimol/B2: 2.9547  Sterimol/B3: 3.69365
  Sterimol/B4: 4.75863  Sterimol/L: 12.6464 
 
 Surface and Volume Properties
  Accessible surface: 382.881  Positive charged surface: 213.747  Negative charged surface: 169.134  Volume: 161.875
  Hydrophobic surface: 191.39  Hydrophilic surface: 191.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01797766
IBS-ZINC02167008