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PUBCHEM-ZINC06094166

 MMsINC code: MMs03540330
Type: Neutral
Formula: C7H6N2O3S2
SMILES:   s1c2c(nc1S(=O)(=O)N)cc(O)cc2
InChI:   InChI=1/C7H6N2O3S2/c8-14(11,12)7-9-5-3-4(10)1-2-6(5)13-7/h1-3,10H,(H2,8,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.8052 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.268 g/mol  logS: -2.53639  SlogP: 0.6493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288548  Sterimol/B1: 2.50762  Sterimol/B2: 3.22636  Sterimol/B3: 3.36025
  Sterimol/B4: 4.68134  Sterimol/L: 12.4531 
 
 Surface and Volume Properties
  Accessible surface: 383.092  Positive charged surface: 175.916  Negative charged surface: 207.176  Volume: 171.5
  Hydrophobic surface: 166.244  Hydrophilic surface: 216.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03540331
PUBCHEM-ZINC06094166