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NCID-ZINC01676612

 MMsINC code: MMs02311758
Type: Neutral
Formula: C5H5N3O2S
SMILES:   S=C1N=C(NC(=C1)C(O)=O)N
InChI:   InChI=1/C5H5N3O2S/c6-5-7-2(4(9)10)1-3(11)8-5/h1H,(H,9,10)(H3,6,7,8,11)

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Potential Energy
Epot(MMFF94)=-13.811 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.18 g/mol  logS: -2.16173  SlogP: -0.7998  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.74696e-07  Sterimol/B1: 2.33263  Sterimol/B2: 2.33337  Sterimol/B3: 4.69036
  Sterimol/B4: 5.02838  Sterimol/L: 10.2779 
 
 Surface and Volume Properties
  Accessible surface: 318.712  Positive charged surface: 160.64  Negative charged surface: 158.072  Volume: 134.875
  Hydrophobic surface: 35.4205  Hydrophilic surface: 283.2915
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs02311759
NCID-ZINC01676612