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NCID-ZINC03954095

 MMsINC code: MMs02382184
Type: Neutral
Formula: C5H5N5O5S2
SMILES:   S(=O)(=O)(N)c1nc(S(O)(=O)=O)c2nc[nH]c2n1
InChI:   InChI=1/C5H5N5O5S2/c6-16(11,12)5-9-3-2(7-1-8-3)4(10-5)17(13,14)15/h1H,(H2,6,11,12)(H,13,14,15)(H,7,8,9,10)

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Potential Energy
Epot(MMFF94)=55.9729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.257 g/mol  logS: -2.66162  SlogP: -2.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063035  Sterimol/B1: 2.3434  Sterimol/B2: 2.56206  Sterimol/B3: 3.5289
  Sterimol/B4: 7.80217  Sterimol/L: 11.3053 
 
 Surface and Volume Properties
  Accessible surface: 410.443  Positive charged surface: 213.043  Negative charged surface: 197.4  Volume: 179.625
  Hydrophobic surface: 74.5254  Hydrophilic surface: 335.9176
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 9  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


MMs02382185
NCID-ZINC03954095