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ALFAAESAR-ZINC01701825

 MMsINC code: MMs00021985
Type: Neutral
Formula: C7H8OS
SMILES:   S(C)c1ccccc1O
InChI:   InChI=1/C7H8OS/c1-9-7-5-3-2-4-6(7)8/h2-5,8H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.807 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 140.206 g/mol  logS: -2.04433  SlogP: 2.1141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265607  Sterimol/B1: 2.32979  Sterimol/B2: 2.41577  Sterimol/B3: 4.18574
  Sterimol/B4: 4.27381  Sterimol/L: 10.0839 
 
 Surface and Volume Properties
  Accessible surface: 314.251  Positive charged surface: 168.127  Negative charged surface: 146.124  Volume: 137
  Hydrophobic surface: 230.31  Hydrophilic surface: 83.941
 
 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.