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PUBCHEM-ZINC06133787

 MMsINC code: MMs03553930
Type: Neutral
Formula: C5H5N5O2S2
SMILES:   S(=O)(=O)(N)C1=NC(=S)c2[nH]cnc2N1
InChI:   InChI=1/C5H5N5O2S2/c6-14(11,12)5-9-3-2(4(13)10-5)7-1-8-3/h1H,(H2,6,11,12)(H2,7,8,9,10,13)

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Potential Energy
Epot(MMFF94)=21.7772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.26 g/mol  logS: -2.76618  SlogP: -0.8448  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062529  Sterimol/B1: 2.41199  Sterimol/B2: 2.84529  Sterimol/B3: 3.40931
  Sterimol/B4: 6.5927  Sterimol/L: 11.3197 
 
 Surface and Volume Properties
  Accessible surface: 375.39  Positive charged surface: 186.477  Negative charged surface: 188.913  Volume: 164.5
  Hydrophobic surface: 60.536  Hydrophilic surface: 314.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03553931
PUBCHEM-ZINC06133787