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ENAMINE-ZINC03233274

MMsINC code: MMs01320271

Type: Neutral
Formula: C17H16O5S
SMILES:   s1cccc1C(=O)CCC(OCc1ccc(cc1)C(OC)=O)=O
InChI:   InChI=1/C17H16O5S/c1-21-17(20)13-6-4-12(5-7-13)11-22-16(19)9-8-14(18)15-3-2-10-23-15/h2-7,10H,8-9,11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.6732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 332.376 g/mol  logS: -3.8181  SlogP: 3.5074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0287724  Sterimol/B1: 2.55023  Sterimol/B2: 3.31795  Sterimol/B3: 4.0621
  Sterimol/B4: 5.2207  Sterimol/L: 21.2393 
 
 Surface and Volume Properties
  Accessible surface: 607.952  Positive charged surface: 351.656  Negative charged surface: 256.296  Volume: 304.875
  Hydrophobic surface: 491.651  Hydrophilic surface: 116.301
 
 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.