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PUBCHEM-ZINC04085887

 MMsINC code: MMs03089053
Type: Neutral
Formula: C4H5N3O2S
SMILES:   s1c([N+](=O)[O-])c(nc1N)C
InChI:   InChI=1/C4H5N3O2S/c1-2-3(7(8)9)10-4(5)6-2/h1H3,(H2,5,6)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.169 g/mol  logS: -1.99201  SlogP: 0.94192  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226221  Sterimol/B1: 2.18658  Sterimol/B2: 2.38936  Sterimol/B3: 2.51212
  Sterimol/B4: 6.01473  Sterimol/L: 9.83142 
 
 Surface and Volume Properties
  Accessible surface: 308.988  Positive charged surface: 146.978  Negative charged surface: 162.01  Volume: 122.5
  Hydrophobic surface: 135.71  Hydrophilic surface: 173.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.