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PUBCHEM-ZINC05117552

 MMsINC code: MMs03205125
Type: Neutral
Formula: C8H8N2O3S2
SMILES:   S(S(O)(=O)=O)Cn1c2c(nc1)cccc2
InChI:   InChI=1/C8H8N2O3S2/c11-15(12,13)14-6-10-5-9-7-3-1-2-4-8(7)10/h1-5H,6H2,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=8.20303 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.295 g/mol  logS: -2.52844  SlogP: 1.2305  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0867023  Sterimol/B1: 3.48144  Sterimol/B2: 3.54971  Sterimol/B3: 3.69835
  Sterimol/B4: 4.04496  Sterimol/L: 12.5844 
 
 Surface and Volume Properties
  Accessible surface: 399.248  Positive charged surface: 190.055  Negative charged surface: 209.194  Volume: 189.75
  Hydrophobic surface: 213.061  Hydrophilic surface: 186.187
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03205126
PUBCHEM-ZINC05117552