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ACROSORGANICS-ZINC06661600

 MMsINC code: MMs00018980
Type: Neutral
Formula: C5H5N3O3S
SMILES:   s1cc(nc1N)/C(=N\O)/C(O)=O
InChI:   InChI=1/C5H5N3O3S/c6-5-7-2(1-12-5)3(8-11)4(9)10/h1,11H,(H2,6,7)(H,9,10)/b8-3-

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Potential Energy
Epot(MMFF94)=49.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.179 g/mol  logS: -0.84602  SlogP: -0.0118  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.63366e-07  Sterimol/B1: 2.18389  Sterimol/B2: 2.18611  Sterimol/B3: 2.36117
  Sterimol/B4: 5.68096  Sterimol/L: 11.1254 
 
 Surface and Volume Properties
  Accessible surface: 342.649  Positive charged surface: 189.239  Negative charged surface: 153.411  Volume: 145
  Hydrophobic surface: 94.5541  Hydrophilic surface: 248.0949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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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Ions/Tautomers related molecules


MMs00018981
ACROSORGANICS-ZINC06661600