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PUBCHEM-ZINC05117552

 MMsINC code: MMs03205126
Type: Ionized
Formula: C8H7N2O3S2-
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)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=1.59227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.287 g/mol  logS: -2.59996  SlogP: 1.4536  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.057516  Sterimol/B1: 3.18457  Sterimol/B2: 3.35768  Sterimol/B3: 3.6781
  Sterimol/B4: 4.06386  Sterimol/L: 12.847 
 
 Surface and Volume Properties
  Accessible surface: 392.222  Positive charged surface: 162.311  Negative charged surface: 229.911  Volume: 189.875
  Hydrophobic surface: 210.25  Hydrophilic surface: 181.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 3  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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Parent related molecule:


MMs03205125
PUBCHEM-ZINC05117552