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ALFAAESAR-ZINC04713032

 MMsINC code: MMs00024972
Type: Neutral
Formula: C13H9NO3S
SMILES:   s1cccc1\C=C\C(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C13H9NO3S/c15-13(8-7-12-2-1-9-18-12)10-3-5-11(6-4-10)14(16)17/h1-9H/b8-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.285 g/mol  logS: -4.56041  SlogP: 3.5524  Reactive groups: 1
 
 Topological Properties
  Globularity: 4.25235e-07  Sterimol/B1: 2.18496  Sterimol/B2: 2.18504  Sterimol/B3: 3.69123
  Sterimol/B4: 4.63622  Sterimol/L: 16.3225 
 
 Surface and Volume Properties
  Accessible surface: 459.449  Positive charged surface: 165.169  Negative charged surface: 294.28  Volume: 229.75
  Hydrophobic surface: 343.771  Hydrophilic surface: 115.678
 
 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.