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PUBCHEM-ZINC05571548

 MMsINC code: MMs03310296
Type: Neutral
Formula: C21H15N3S
SMILES:   s1cc(nc1/C(=C\c1c2c(n(c1)C)cccc2)/C#N)-c1ccccc1
InChI:   InChI=1/C21H15N3S/c1-24-13-17(18-9-5-6-10-20(18)24)11-16(12-22)21-23-19(14-25-21)15-7-3-2-4-8-15/h2-11,13-14H,1H3/b16-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.438 g/mol  logS: -5.29966  SlogP: 5.72518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688923  Sterimol/B1: 2.16484  Sterimol/B2: 3.04677  Sterimol/B3: 5.0574
  Sterimol/B4: 9.7564  Sterimol/L: 16.7174 
 
 Surface and Volume Properties
  Accessible surface: 592.101  Positive charged surface: 302.177  Negative charged surface: 285.798  Volume: 335.125
  Hydrophobic surface: 502.435  Hydrophilic surface: 89.666
 
 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.