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ALFAAESAR-ZINC00159715

 MMsINC code: MMs00020406
Type: Neutral
Formula: C5H3NO3S
SMILES:   s1cc(cc1[N+](=O)[O-])C=O
InChI:   InChI=1/C5H3NO3S/c7-2-4-1-5(6(8)9)10-3-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.5504 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.149 g/mol  logS: -2.14623  SlogP: 1.4688  Reactive groups: 1
 
 Topological Properties
  Globularity: 2.05312e-07  Sterimol/B1: 2.18419  Sterimol/B2: 2.18581  Sterimol/B3: 2.65041
  Sterimol/B4: 4.69733  Sterimol/L: 10.4693 
 
 Surface and Volume Properties
  Accessible surface: 295.762  Positive charged surface: 97.1018  Negative charged surface: 198.66  Volume: 120.25
  Hydrophobic surface: 148.18  Hydrophilic surface: 147.582
 
 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.