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CHEMBLOCK-ZINC00080413

 MMsINC code: MMs00494628
Type: Neutral
Formula: C16H18N2O3S
SMILES:   S1\C(=C\c2cc(OC)ccc2OC)\C(=O)N=C1N1CCCC1
InChI:   InChI=1/C16H18N2O3S/c1-20-12-5-6-13(21-2)11(9-12)10-14-15(19)17-16(22-14)18-7-3-4-8-18/h5-6,9-10H,3-4,7-8H2,1-2H3/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.1208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -3.73258  SlogP: 2.7699  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0317541  Sterimol/B1: 2.56129  Sterimol/B2: 3.12177  Sterimol/B3: 3.3635
  Sterimol/B4: 9.29296  Sterimol/L: 15.7911 
 
 Surface and Volume Properties
  Accessible surface: 567.208  Positive charged surface: 422.689  Negative charged surface: 144.519  Volume: 296.625
  Hydrophobic surface: 449.163  Hydrophilic surface: 118.045
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.