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PUBCHEM-ZINC03045406

 MMsINC code: MMs02985449
Type: Neutral
Formula: C8H6N2O2S
SMILES:   S(C#N)c1cc(ccc1N)C(O)=O
InChI:   InChI=1/C8H6N2O2S/c9-4-13-7-3-5(8(11)12)1-2-6(7)10/h1-3H,10H2,(H,11,12)

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Potential Energy
Epot(MMFF94)=47.8628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.214 g/mol  logS: -2.52989  SlogP: 1.54018  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.61193e-07  Sterimol/B1: 2.18372  Sterimol/B2: 2.18628  Sterimol/B3: 2.82536
  Sterimol/B4: 7.63394  Sterimol/L: 10.6208 
 
 Surface and Volume Properties
  Accessible surface: 358.86  Positive charged surface: 177.172  Negative charged surface: 181.688  Volume: 166.25
  Hydrophobic surface: 135.686  Hydrophilic surface: 223.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02985450
PUBCHEM-ZINC03045406