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ALFAAESAR-ZINC02389913

 MMsINC code: MMs00023118
Type: Tautomer
Formula: C8H10S
SMILES:   Sc1ccc(cc1)CC
InChI:   InChI=1/C8H10S/c1-2-7-3-5-8(9)6-4-7/h3-6,9H,2H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.5347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 138.234 g/mol  logS: -3.392  SlogP: 2.53767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0810567  Sterimol/B1: 2.23066  Sterimol/B2: 3.36175  Sterimol/B3: 3.62407
  Sterimol/B4: 3.62425  Sterimol/L: 11.4354 
 
 Surface and Volume Properties
  Accessible surface: 334.057  Positive charged surface: 186.305  Negative charged surface: 147.752  Volume: 145.625
  Hydrophobic surface: 257.779  Hydrophilic surface: 76.278
 
 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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Parent related molecule:


MMs00023117
ALFAAESAR-ZINC02389913