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ENAMINE-ZINC03363403

 MMsINC code: MMs01397224
Type: Neutral
Formula: C14H14O3S
SMILES:   s1ccc(C)c1C(Oc1ccccc1OCC)=O
InChI:   InChI=1/C14H14O3S/c1-3-16-11-6-4-5-7-12(11)17-14(15)13-10(2)8-9-18-13/h4-9H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.0065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.329 g/mol  logS: -3.84367  SlogP: 3.67442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127758  Sterimol/B1: 2.27982  Sterimol/B2: 3.92107  Sterimol/B3: 4.24338
  Sterimol/B4: 8.76691  Sterimol/L: 13.2453 
 
 Surface and Volume Properties
  Accessible surface: 501.28  Positive charged surface: 276.872  Negative charged surface: 224.408  Volume: 247.25
  Hydrophobic surface: 453.097  Hydrophilic surface: 48.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.