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ALFAAESAR-ZINC02581472

 MMsINC code: MMs00024121
Type: Neutral
Formula: C8H10O3S
SMILES:   S(Cc1occc1)CC(OC)=O
InChI:   InChI=1/C8H10O3S/c1-10-8(9)6-12-5-7-3-2-4-11-7/h2-4H,5-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.231 g/mol  logS: -2.51006  SlogP: 1.9522  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0541089  Sterimol/B1: 2.54872  Sterimol/B2: 3.04046  Sterimol/B3: 3.38149
  Sterimol/B4: 3.69769  Sterimol/L: 14.3334 
 
 Surface and Volume Properties
  Accessible surface: 401.773  Positive charged surface: 249.049  Negative charged surface: 152.724  Volume: 172.5
  Hydrophobic surface: 306.712  Hydrophilic surface: 95.061
 
 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.