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ASINEX-ZINC04071147

 MMsINC code: MMs00301971
Type: Neutral
Formula: C17H12N2S
SMILES:   s1c2c(nc1/C(=C/c1ccccc1C)/C#N)cccc2
InChI:   InChI=1/C17H12N2S/c1-12-6-2-3-7-13(12)10-14(11-18)17-19-15-8-4-5-9-16(15)20-17/h2-10H,1H3/b14-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.9616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.363 g/mol  logS: -5.00997  SlogP: 4.6689  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0189006  Sterimol/B1: 2.11555  Sterimol/B2: 2.42862  Sterimol/B3: 3.21748
  Sterimol/B4: 7.13087  Sterimol/L: 16.0995 
 
 Surface and Volume Properties
  Accessible surface: 507.458  Positive charged surface: 256.423  Negative charged surface: 251.035  Volume: 270.375
  Hydrophobic surface: 425.04  Hydrophilic surface: 82.418
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.