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NCID-ZINC01765094

 MMsINC code: MMs02369330
Type: Neutral
Formula: C8H10OS
SMILES:   S(OCC)c1ccccc1
InChI:   InChI=1/C8H10OS/c1-2-9-10-8-6-4-3-5-7-8/h3-7H,2H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.4275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.233 g/mol  logS: -2.98805  SlogP: 2.7302  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0696382  Sterimol/B1: 2.06849  Sterimol/B2: 3.62326  Sterimol/B3: 3.62553
  Sterimol/B4: 4.37099  Sterimol/L: 12.2855 
 
 Surface and Volume Properties
  Accessible surface: 365.763  Positive charged surface: 217.335  Negative charged surface: 148.428  Volume: 154.75
  Hydrophobic surface: 336.715  Hydrophilic surface: 29.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.