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ASINEX-ZINC02070533

 MMsINC code: MMs00263018
Type: Neutral
Formula: C14H16N2O3S
SMILES:   S(CCOc1ccc(OC)cc1)C=1NC(=O)C=C(N=1)C
InChI:   InChI=1/C14H16N2O3S/c1-10-9-13(17)16-14(15-10)20-8-7-19-12-5-3-11(18-2)4-6-12/h3-6,9H,7-8H2,1-2H3,(H,15,16,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.4112 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.359 g/mol  logS: -3.9157  SlogP: 2.1968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00776546  Sterimol/B1: 2.20714  Sterimol/B2: 2.37712  Sterimol/B3: 2.51216
  Sterimol/B4: 6.43268  Sterimol/L: 18.4336 
 
 Surface and Volume Properties
  Accessible surface: 550.273  Positive charged surface: 355.211  Negative charged surface: 195.061  Volume: 271.125
  Hydrophobic surface: 407.73  Hydrophilic surface: 142.543
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.