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PUBCHEM-ZINC05605471

 MMsINC code: MMs03322611
Type: Neutral
Formula: C5H5N3O3S
SMILES:   SC1=NC(=O)NC(C(O)=O)=C1N
InChI:   InChI=1/C5H5N3O3S/c6-1-2(4(9)10)7-5(11)8-3(1)12/h6H2,(H,9,10)(H2,7,8,11,12)

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Potential Energy
Epot(MMFF94)=22.0884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.179 g/mol  logS: -1.76257  SlogP: -0.7072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.000629408  Sterimol/B1: 2.16657  Sterimol/B2: 2.20343  Sterimol/B3: 3.321
  Sterimol/B4: 5.65969  Sterimol/L: 10.789 
 
 Surface and Volume Properties
  Accessible surface: 330.283  Positive charged surface: 175.912  Negative charged surface: 154.371  Volume: 141
  Hydrophobic surface: 44.3087  Hydrophilic surface: 285.9743
 
 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


MMs03322612
PUBCHEM-ZINC05605471