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NCID-ZINC05662524

 MMsINC code: MMs02483494
Type: Neutral
Formula: C4H4N2O2S
SMILES:   s1ccc(N)c1[N+](=O)[O-]
InChI:   InChI=1/C4H4N2O2S/c5-3-1-2-9-4(3)6(7)8/h1-2H,5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.22 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.154 g/mol  logS: -1.861  SlogP: 1.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.46948e-07  Sterimol/B1: 2.18458  Sterimol/B2: 2.18542  Sterimol/B3: 3.45107
  Sterimol/B4: 4.58432  Sterimol/L: 9.05258 
 
 Surface and Volume Properties
  Accessible surface: 284.896  Positive charged surface: 107.4  Negative charged surface: 177.495  Volume: 111.5
  Hydrophobic surface: 154.336  Hydrophilic surface: 130.56
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  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.