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PUBCHEM-ZINC00383859

 MMsINC code: MMs02668610
Type: Neutral
Formula: C8H6N2O2S
SMILES:   s1nnc(c1)-c1ccc(O)cc1O
InChI:   InChI=1/C8H6N2O2S/c11-5-1-2-6(8(12)3-5)7-4-13-10-9-7/h1-4,11-12H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1846 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.214 g/mol  logS: -1.75043  SlogP: 1.6163  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0113928  Sterimol/B1: 2.097  Sterimol/B2: 2.42919  Sterimol/B3: 2.4595
  Sterimol/B4: 5.40674  Sterimol/L: 11.9668 
 
 Surface and Volume Properties
  Accessible surface: 352.18  Positive charged surface: 208.994  Negative charged surface: 143.186  Volume: 160.625
  Hydrophobic surface: 221.658  Hydrophilic surface: 130.522
 
 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: no related molecules available.