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ALFAAESAR-ZINC00394793

 MMsINC code: MMs00020911
Type: Neutral
Formula: C8H10OS
SMILES:   S(C)c1ccc(O)cc1C
InChI:   InChI=1/C8H10OS/c1-6-5-7(9)3-4-8(6)10-2/h3-5,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.3884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.233 g/mol  logS: -2.2048  SlogP: 2.42252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389737  Sterimol/B1: 1.969  Sterimol/B2: 2.40001  Sterimol/B3: 2.49964
  Sterimol/B4: 6.83719  Sterimol/L: 10.679 
 
 Surface and Volume Properties
  Accessible surface: 340.168  Positive charged surface: 192.809  Negative charged surface: 147.359  Volume: 153.25
  Hydrophobic surface: 256.699  Hydrophilic surface: 83.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.