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PUBCHEM-ZINC05619235

 MMsINC code: MMs03326402
Type: Neutral
Formula: C8H7NS
SMILES:   s1c2cc(ccc2nc1)C
InChI:   InChI=1/C8H7NS/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4601 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.217 g/mol  logS: -2.54391  SlogP: 2.60472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0171901  Sterimol/B1: 2.18477  Sterimol/B2: 2.51218  Sterimol/B3: 3.52696
  Sterimol/B4: 4.53444  Sterimol/L: 10.8147 
 
 Surface and Volume Properties
  Accessible surface: 323.183  Positive charged surface: 178.129  Negative charged surface: 145.055  Volume: 142.375
  Hydrophobic surface: 268.079  Hydrophilic surface: 55.104
 
 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.