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ALFAAESAR-ZINC02169190

 MMsINC code: MMs00022806
Type: Neutral
Formula: C10H14O3S
SMILES:   S(Cc1occc1)CCC(OCC)=O
InChI:   InChI=1/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.2616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.285 g/mol  logS: -2.71919  SlogP: 2.7324  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0348734  Sterimol/B1: 2.21052  Sterimol/B2: 3.06691  Sterimol/B3: 3.34285
  Sterimol/B4: 3.75108  Sterimol/L: 16.9177 
 
 Surface and Volume Properties
  Accessible surface: 464.818  Positive charged surface: 287.387  Negative charged surface: 177.431  Volume: 206.625
  Hydrophobic surface: 351.951  Hydrophilic surface: 112.867
 
 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.