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PUBCHEM-ZINC05331463

 MMsINC code: MMs03241766
Type: Neutral
Formula: C6H3NO2S
SMILES:   S1c2ncccc2OC1=O
InChI:   InChI=1/C6H3NO2S/c8-6-9-4-2-1-3-7-5(4)10-6/h1-3H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.073 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.161 g/mol  logS: -1.82639  SlogP: 1.6861  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.4683e-07  Sterimol/B1: 2.1836  Sterimol/B2: 2.1864  Sterimol/B3: 3.22981
  Sterimol/B4: 4.28313  Sterimol/L: 10.0715 
 
 Surface and Volume Properties
  Accessible surface: 290.989  Positive charged surface: 138.54  Negative charged surface: 152.448  Volume: 122
  Hydrophobic surface: 141.513  Hydrophilic surface: 149.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.