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CHEMBRIDGE-ZINC05024119

 MMsINC code: MMs00828449
Type: Neutral
Formula: C14H14N2O3S
SMILES:   S1\C(=C/c2cc(OC)c(OCC=C)cc2)\C(=O)NC1=N
InChI:   InChI=1/C14H14N2O3S/c1-3-6-19-10-5-4-9(7-11(10)18-2)8-12-13(17)16-14(15)20-12/h3-5,7-8H,1,6H2,2H3,(H2,15,16,17)/b12-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1359 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.343 g/mol  logS: -3.88841  SlogP: 2.39867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265383  Sterimol/B1: 2.18761  Sterimol/B2: 2.35363  Sterimol/B3: 3.09616
  Sterimol/B4: 8.9585  Sterimol/L: 15.8911 
 
 Surface and Volume Properties
  Accessible surface: 532.152  Positive charged surface: 324.373  Negative charged surface: 207.779  Volume: 262.375
  Hydrophobic surface: 280.122  Hydrophilic surface: 252.03
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.