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ENAMINE-ZINC04918565

 MMsINC code: MMs01564066
Type: Neutral
Formula: C18H16N2O2S
SMILES:   S(c1ccc(OC(C#N)C)cc1)c1ccc(OC(C#N)C)cc1
InChI:   InChI=1/C18H16N2O2S/c1-13(11-19)21-15-3-7-17(8-4-15)23-18-9-5-16(6-10-18)22-14(2)12-20/h3-10,13-14H,1-2H3/t13-,14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.7482 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.404 g/mol  logS: -5.74006  SlogP: 4.41957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0698458  Sterimol/B1: 2.68187  Sterimol/B2: 3.13899  Sterimol/B3: 4.94298
  Sterimol/B4: 7.82402  Sterimol/L: 17.1146 
 
 Surface and Volume Properties
  Accessible surface: 597.615  Positive charged surface: 312.904  Negative charged surface: 284.711  Volume: 311.625
  Hydrophobic surface: 352.941  Hydrophilic surface: 244.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.