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ACROSORGANICS-ZINC00056639

 MMsINC code: MMs00003267
Type: Tautomer
Formula: C7H9N3O3S
SMILES:   s1cc(nc1N)/C(=N/O)/C(OCC)=O
InChI:   InChI=1/C7H9N3O3S/c1-2-13-6(11)5(10-12)4-3-14-7(8)9-4/h3,12H,2H2,1H3,(H2,8,9)/b10-5+

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Potential Energy
Epot(MMFF94)=65.3419 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.233 g/mol  logS: -1.58556  SlogP: 0.4667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149642  Sterimol/B1: 2.39137  Sterimol/B2: 2.42167  Sterimol/B3: 3.99106
  Sterimol/B4: 5.67676  Sterimol/L: 13.0823 
 
 Surface and Volume Properties
  Accessible surface: 415.974  Positive charged surface: 257.422  Negative charged surface: 158.552  Volume: 178.75
  Hydrophobic surface: 193.389  Hydrophilic surface: 222.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs00003266
ACROSORGANICS-ZINC00056639