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ALFAAESAR-ZINC00143162

 MMsINC code: MMs00019833
Type: Neutral
Formula: C5H2N2O2S
SMILES:   s1cc(cc1[N+](=O)[O-])C#N
InChI:   InChI=1/C5H2N2O2S/c6-2-4-1-5(7(8)9)10-3-4/h1,3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.2631 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: 3.13171e-07  Sterimol/B1: 2.18455  Sterimol/B2: 2.18545  Sterimol/B3: 2.6342
  Sterimol/B4: 4.70272  Sterimol/L: 10.5435 
 
 Surface and Volume Properties
  Accessible surface: 299.159  Positive charged surface: 88.2341  Negative charged surface: 210.925  Volume: 120.375
  Hydrophobic surface: 134.094  Hydrophilic surface: 165.065
 
 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.