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PUBCHEM-ZINC06565841

 MMsINC code: MMs03800987
Type: Neutral
Formula: C11H8N6O2S
SMILES:   S(c1nc(ncc1[N+](=O)[O-])N)c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C11H8N6O2S/c12-10-13-5-8(17(18)19)9(16-10)20-11-14-6-3-1-2-4-7(6)15-11/h1-5H,(H,14,15)(H2,12,13,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.5903 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.291 g/mol  logS: -5.57855  SlogP: 1.9945  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.94767e-07  Sterimol/B1: 2.18456  Sterimol/B2: 2.18544  Sterimol/B3: 4.6897
  Sterimol/B4: 5.18905  Sterimol/L: 14.6291 
 
 Surface and Volume Properties
  Accessible surface: 465.088  Positive charged surface: 250.464  Negative charged surface: 214.623  Volume: 233.75
  Hydrophobic surface: 246.453  Hydrophilic surface: 218.635
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.