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PUBCHEM-ZINC00334384

 MMsINC code: MMs02657348
Type: Neutral
Formula: C5H2N2O2S
SMILES:   s1ccc(C#N)c1[N+](=O)[O-]
InChI:   InChI=1/C5H2N2O2S/c6-3-4-1-2-10-5(4)7(8)9/h1-2H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9753 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.149 g/mol  logS: -2.49105  SlogP: 1.52798  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.09242e-07  Sterimol/B1: 2.18349  Sterimol/B2: 2.18651  Sterimol/B3: 4.24431
  Sterimol/B4: 4.57246  Sterimol/L: 9.05374 
 
 Surface and Volume Properties
  Accessible surface: 294.316  Positive charged surface: 86.9681  Negative charged surface: 207.348  Volume: 119.75
  Hydrophobic surface: 148.314  Hydrophilic surface: 146.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.