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ASINEX-ZINC02065302

 MMsINC code: MMs00262636
Type: Neutral
Formula: C18H15NS
SMILES:   s1c2cc(ccc2nc1C)\C=C\C=C\c1ccccc1
InChI:   InChI=1/C18H15NS/c1-14-19-17-12-11-16(13-18(17)20-14)10-6-5-9-15-7-3-2-4-8-15/h2-13H,1H3/b9-5+,10-6+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3993 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 277.391 g/mol  logS: -6.06918  SlogP: 5.33132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00176673  Sterimol/B1: 2.19203  Sterimol/B2: 2.51208  Sterimol/B3: 3.79737
  Sterimol/B4: 4.24572  Sterimol/L: 19.5422 
 
 Surface and Volume Properties
  Accessible surface: 551.965  Positive charged surface: 277.228  Negative charged surface: 274.737  Volume: 284.125
  Hydrophobic surface: 529.145  Hydrophilic surface: 22.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.