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ALFAAESAR-ZINC04271711

 MMsINC code: MMs00024673
Type: Neutral
Formula: C8H10S
SMILES:   SCc1cc(ccc1)C
InChI:   InChI=1/C8H10S/c1-7-3-2-4-8(5-7)6-9/h2-5,9H,6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.0874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.234 g/mol  logS: -2.82082  SlogP: 2.69122  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0646738  Sterimol/B1: 2.43866  Sterimol/B2: 2.49552  Sterimol/B3: 3.37941
  Sterimol/B4: 5.72525  Sterimol/L: 10.4525 
 
 Surface and Volume Properties
  Accessible surface: 336.438  Positive charged surface: 193.516  Negative charged surface: 142.922  Volume: 147.375
  Hydrophobic surface: 278.468  Hydrophilic surface: 57.97
 
 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.