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KEYORGANICS-ZINC04106731

 MMsINC code: MMs02123572
Type: Neutral
Formula: C14H14O4S
SMILES:   s1ccc(OCc2cc(OC)ccc2)c1C(OC)=O
InChI:   InChI=1/C14H14O4S/c1-16-11-5-3-4-10(8-11)9-18-12-6-7-19-13(12)14(15)17-2/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2441 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.328 g/mol  logS: -3.44194  SlogP: 3.3887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943555  Sterimol/B1: 2.3997  Sterimol/B2: 4.00652  Sterimol/B3: 5.56316
  Sterimol/B4: 6.34726  Sterimol/L: 14.4339 
 
 Surface and Volume Properties
  Accessible surface: 522.345  Positive charged surface: 331.717  Negative charged surface: 190.628  Volume: 256.875
  Hydrophobic surface: 468.773  Hydrophilic surface: 53.572
 
 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.