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ACROSORGANICS-ZINC01680876

 MMsINC code: MMs00010775
Type: Neutral
Formula: C4H3NO2S
SMILES:   s1cccc1[N+](=O)[O-]
InChI:   InChI=1/C4H3NO2S/c6-5(7)4-2-1-3-8-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.139 g/mol  logS: -2.14012  SlogP: 1.6563  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.77145e-07  Sterimol/B1: 2.18379  Sterimol/B2: 2.18621  Sterimol/B3: 2.77546
  Sterimol/B4: 4.43602  Sterimol/L: 8.86807 
 
 Surface and Volume Properties
  Accessible surface: 265.823  Positive charged surface: 76.7785  Negative charged surface: 189.044  Volume: 100.375
  Hydrophobic surface: 181.278  Hydrophilic surface: 84.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.