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ACROSORGANICS-ZINC04271722

 MMsINC code: MMs00017733
Type: Neutral
Formula: C8H10S
SMILES:   SCCc1ccccc1
InChI:   InChI=1/C8H10S/c9-7-6-8-4-2-1-3-5-8/h1-5,9H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.6669 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.234 g/mol  logS: -2.40837  SlogP: 2.15887  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.092108  Sterimol/B1: 2.19568  Sterimol/B2: 3.21423  Sterimol/B3: 3.61749
  Sterimol/B4: 3.6177  Sterimol/L: 11.4517 
 
 Surface and Volume Properties
  Accessible surface: 339.635  Positive charged surface: 188.369  Negative charged surface: 151.267  Volume: 148.5
  Hydrophobic surface: 283.245  Hydrophilic surface: 56.39
 
 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.