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NCID-ZINC01683924

 MMsINC code: MMs02317449
Type: Neutral
Formula: C5H5N3O2S
SMILES:   S=C1NC(=CC(=N1)N)C(O)=O
InChI:   InChI=1/C5H5N3O2S/c6-3-1-2(4(9)10)7-5(11)8-3/h1H,(H,9,10)(H3,6,7,8,11)

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Potential Energy
Epot(MMFF94)=-9.42534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.18 g/mol  logS: -2.14341  SlogP: -0.7998  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.6976e-07  Sterimol/B1: 2.33128  Sterimol/B2: 2.33472  Sterimol/B3: 2.93298
  Sterimol/B4: 6.75505  Sterimol/L: 10.3177 
 
 Surface and Volume Properties
  Accessible surface: 321.942  Positive charged surface: 160.637  Negative charged surface: 161.305  Volume: 135.625
  Hydrophobic surface: 34.7443  Hydrophilic surface: 287.1977
 
 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


MMs02317450
NCID-ZINC01683924