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PUBCHEM-ZINC00967491

 MMsINC code: MMs02746035
Type: Neutral
Formula: C4H3NO2S
SMILES:   s1cc([N+](=O)[O-])cc1
InChI:   InChI=1/C4H3NO2S/c6-5(7)4-1-2-8-3-4/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=22.9921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 129.139 g/mol  logS: -1.82886  SlogP: 1.6563  Reactive groups: 0
 
 Topological Properties
  Globularity: 3.17688e-07  Sterimol/B1: 2.18381  Sterimol/B2: 2.18619  Sterimol/B3: 2.68726
  Sterimol/B4: 4.54984  Sterimol/L: 8.86588 
 
 Surface and Volume Properties
  Accessible surface: 267.052  Positive charged surface: 72.3239  Negative charged surface: 194.728  Volume: 101.125
  Hydrophobic surface: 183.675  Hydrophilic surface: 83.377
 
 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.