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APOLLO-ZINC00165133

 MMsINC code: MMs00047643
Type: Neutral
Formula: C13H18O4S
SMILES:   S(CCC(OCC)=O)c1cc(OC)ccc1OC
InChI:   InChI=1/C13H18O4S/c1-4-17-13(14)7-8-18-12-9-10(15-2)5-6-11(12)16-3/h5-6,9H,4,7-8H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.6389 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.349 g/mol  logS: -3.12434  SlogP: 2.7491  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0142411  Sterimol/B1: 2.3788  Sterimol/B2: 2.3818  Sterimol/B3: 5.76536
  Sterimol/B4: 6.13562  Sterimol/L: 16.0161 
 
 Surface and Volume Properties
  Accessible surface: 538.179  Positive charged surface: 395.549  Negative charged surface: 142.63  Volume: 261
  Hydrophobic surface: 426.864  Hydrophilic surface: 111.315
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.