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ASINEX-ZINC04903504

MMsINC code: MMs00399926

Type: Neutral
Formula: C18H13N3S
SMILES:   s1cc(nc1/C(=C\c1cccnc1)/C#N)-c1ccc(cc1)C
InChI:   InChI=1/C18H13N3S/c1-13-4-6-15(7-5-13)17-12-22-18(21-17)16(10-19)9-14-3-2-8-20-11-14/h2-9,11-12H,1H3/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=89.9958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.389 g/mol  logS: -4.33153  SlogP: 4.5777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00978256  Sterimol/B1: 2.61845  Sterimol/B2: 2.75217  Sterimol/B3: 3.02227
  Sterimol/B4: 6.00666  Sterimol/L: 18.3858 
 
 Surface and Volume Properties
  Accessible surface: 552.978  Positive charged surface: 301.051  Negative charged surface: 251.927  Volume: 294.5
  Hydrophobic surface: 470.7  Hydrophilic surface: 82.278
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.