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NCID-ZINC01559509

 MMsINC code: MMs02222264
Type: Neutral
Formula: C5H4N4O3S2
SMILES:   S(S(O)(=O)=O)c1ncnc2[nH]cnc12
InChI:   InChI=1/C5H4N4O3S2/c10-14(11,12)13-5-3-4(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)=3.28848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.244 g/mol  logS: -2.93707  SlogP: -0.3179  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0837333  Sterimol/B1: 2.41195  Sterimol/B2: 2.85687  Sterimol/B3: 3.81268
  Sterimol/B4: 6.62147  Sterimol/L: 10.64 
 
 Surface and Volume Properties
  Accessible surface: 361.105  Positive charged surface: 200.819  Negative charged surface: 160.285  Volume: 160.125
  Hydrophobic surface: 96.6166  Hydrophilic surface: 264.4884
 
 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


MMs02222265
NCID-ZINC01559509