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ASINEX-ZINC02179078

MMsINC code: MMs00264515

Type: Neutral
Formula: C18H14N2OS
SMILES:   S(CC#C)C1=Nc2c(cccc2)C(=O)N1c1ccc(cc1)C
InChI:   InChI=1/C18H14N2OS/c1-3-12-22-18-19-16-7-5-4-6-15(16)17(21)20(18)14-10-8-13(2)9-11-14/h1,4-11H,12H2,2H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=68.8532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.389 g/mol  logS: -6.34973  SlogP: 4.00933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0658329  Sterimol/B1: 3.62078  Sterimol/B2: 3.62514  Sterimol/B3: 3.88209
  Sterimol/B4: 9.3073  Sterimol/L: 15.1302 
 
 Surface and Volume Properties
  Accessible surface: 557.157  Positive charged surface: 292.214  Negative charged surface: 264.944  Volume: 297.25
  Hydrophobic surface: 477.119  Hydrophilic surface: 80.038
 
 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.