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PUBCHEM-ZINC05731065

 MMsINC code: MMs03363057
Type: Neutral
Formula: C8H6N4O2S
SMILES:   S=C1N=NNN1c1cc(ccc1)C(O)=O
InChI:   InChI=1/C8H6N4O2S/c13-7(14)5-2-1-3-6(4-5)12-8(15)9-10-11-12/h1-4H,(H,13,14)(H,9,11,15)

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Potential Energy
Epot(MMFF94)=69.5057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.228 g/mol  logS: -3.02141  SlogP: 1.3615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497494  Sterimol/B1: 2.53515  Sterimol/B2: 3.02054  Sterimol/B3: 3.63317
  Sterimol/B4: 6.78978  Sterimol/L: 12.098 
 
 Surface and Volume Properties
  Accessible surface: 386.396  Positive charged surface: 153.151  Negative charged surface: 233.245  Volume: 181.25
  Hydrophobic surface: 159.401  Hydrophilic surface: 226.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs03363058
PUBCHEM-ZINC05731065