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ALFAAESAR-ZINC05225743

 MMsINC code: MMs00025500
Type: Neutral
Formula: C7H8O2S
SMILES:   S=C(OCc1occc1)C
InChI:   InChI=1/C7H8O2S/c1-6(10)9-5-7-3-2-4-8-7/h2-4H,5H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.1783 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.205 g/mol  logS: -2.77882  SlogP: 2.4099  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104062  Sterimol/B1: 2.30402  Sterimol/B2: 3.15283  Sterimol/B3: 3.16817
  Sterimol/B4: 4.85959  Sterimol/L: 11.4927 
 
 Surface and Volume Properties
  Accessible surface: 352.038  Positive charged surface: 166.257  Negative charged surface: 185.781  Volume: 145.75
  Hydrophobic surface: 258.748  Hydrophilic surface: 93.29
 
 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.