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NCID-ZINC01603580

 MMsINC code: MMs02256230
Type: Neutral
Formula: C5H4N4O3S
SMILES:   S(O)(=O)(=O)c1ncnc2[nH]cnc12
InChI:   InChI=1/C5H4N4O3S/c10-13(11,12)5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H,10,11,12)(H,6,7,8,9)

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Potential Energy
Epot(MMFF94)=32.4747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.178 g/mol  logS: -1.83327  SlogP: -0.9661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.039785  Sterimol/B1: 2.34562  Sterimol/B2: 2.42164  Sterimol/B3: 3.37106
  Sterimol/B4: 6.41642  Sterimol/L: 10.4258 
 
 Surface and Volume Properties
  Accessible surface: 331.148  Positive charged surface: 204.154  Negative charged surface: 126.994  Volume: 141.375
  Hydrophobic surface: 97.3084  Hydrophilic surface: 233.8396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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


MMs02256231
NCID-ZINC01603580