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PUBCHEM-ZINC05796822

 MMsINC code: MMs03390133
Type: Neutral
Formula: C13H12O3S
SMILES:   s1cc(cc1)\C=C\c1ccoc1C(OCC)=O
InChI:   InChI=1/C13H12O3S/c1-2-15-13(14)12-11(5-7-16-12)4-3-10-6-8-17-9-10/h3-9H,2H2,1H3/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 248.302 g/mol  logS: -3.74642  SlogP: 3.6882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00810525  Sterimol/B1: 2.37573  Sterimol/B2: 2.37667  Sterimol/B3: 4.00304
  Sterimol/B4: 6.93953  Sterimol/L: 15.633 
 
 Surface and Volume Properties
  Accessible surface: 482.764  Positive charged surface: 228.98  Negative charged surface: 253.783  Volume: 233.75
  Hydrophobic surface: 413.819  Hydrophilic surface: 68.945
 
 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.