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PUBCHEM-ZINC05349708

 MMsINC code: MMs03245418
Type: Neutral
Formula: C8H8N4O2S
SMILES:   S(C(C(O)=O)C)c1ncnc2[nH]cnc12
InChI:   InChI=1/C8H8N4O2S/c1-4(8(13)14)15-7-5-6(10-2-9-5)11-3-12-7/h2-4H,1H3,(H,13,14)(H,9,10,11,12)/t4-/m1/s1

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Potential Energy
Epot(MMFF94)=38.7577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.244 g/mol  logS: -3.12765  SlogP: 0.9181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489345  Sterimol/B1: 2.40694  Sterimol/B2: 3.63872  Sterimol/B3: 3.79132
  Sterimol/B4: 4.6178  Sterimol/L: 12.919 
 
 Surface and Volume Properties
  Accessible surface: 400.378  Positive charged surface: 272.444  Negative charged surface: 127.934  Volume: 185.875
  Hydrophobic surface: 152.207  Hydrophilic surface: 248.171
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03245419
PUBCHEM-ZINC05349708