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PUBCHEM-ZINC02018135

 MMsINC code: MMs02853809
Type: Neutral
Formula: C5H5NS
SMILES:   [S-]c1ccc[nH+]c1
InChI:   InChI=1/C5H5NS/c7-5-2-1-3-6-4-5/h1-4,7H

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 111.168 g/mol  logS: -1.25413  SlogP: 0.4065  Reactive groups: 0
 
 Topological Properties
  Globularity: 8.55563e-07  Sterimol/B1: 2.34558  Sterimol/B2: 2.35042  Sterimol/B3: 2.49466
  Sterimol/B4: 4.75765  Sterimol/L: 9.3948 
 
 Surface and Volume Properties
  Accessible surface: 270.436  Positive charged surface: 151.64  Negative charged surface: 118.796  Volume: 107
  Hydrophobic surface: 126.226  Hydrophilic surface: 144.21
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 1  Basic groups: 1
  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.