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ENAMINE-ZINC02633120

 MMsINC code: MMs01263676
Type: Neutral
Formula: C14H14O4S
SMILES:   s1cccc1C(OCCOc1ccc(OC)cc1)=O
InChI:   InChI=1/C14H14O4S/c1-16-11-4-6-12(7-5-11)17-8-9-18-14(15)13-3-2-10-19-13/h2-7,10H,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.328 g/mol  logS: -3.46838  SlogP: 2.9925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435337  Sterimol/B1: 2.46  Sterimol/B2: 4.0912  Sterimol/B3: 4.47896
  Sterimol/B4: 4.88459  Sterimol/L: 17.9473 
 
 Surface and Volume Properties
  Accessible surface: 534.674  Positive charged surface: 317.249  Negative charged surface: 217.425  Volume: 258.5
  Hydrophobic surface: 480.204  Hydrophilic surface: 54.47
 
 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.