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ENAMINE-ZINC03205440

 MMsINC code: MMs01305721
Type: Neutral
Formula: C22H19N3S
SMILES:   s1c2c(nc1/C(=C\C=C/1\N(c3c(cccc3)C\1(C)C)C)/C#N)cccc2
InChI:   InChI=1/C22H19N3S/c1-22(2)16-8-4-6-10-18(16)25(3)20(22)13-12-15(14-23)21-24-17-9-5-7-11-19(17)26-21/h4-13H,1-3H3/b15-12-,20-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=122.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.481 g/mol  logS: -5.64868  SlogP: 5.51478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0361914  Sterimol/B1: 2.27941  Sterimol/B2: 4.91392  Sterimol/B3: 5.36712
  Sterimol/B4: 6.60232  Sterimol/L: 17.0218 
 
 Surface and Volume Properties
  Accessible surface: 598.629  Positive charged surface: 327.891  Negative charged surface: 270.738  Volume: 353.625
  Hydrophobic surface: 474.83  Hydrophilic surface: 123.799
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.