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ASINEX-ZINC04342257

MMsINC code: MMs00326269

Type: Neutral
Formula: C19H18N3S+
SMILES:   S(C)c1ccc(cc1)\C=C(\C#N)/c1[nH+]c2c(n1CC)cccc2
InChI:   InChI=1/C19H17N3S/c1-3-22-18-7-5-4-6-17(18)21-19(22)15(13-20)12-14-8-10-16(23-2)11-9-14/h4-12H,3H2,1-2H3/p+1/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=48.5496 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.44 g/mol  logS: -5.48887  SlogP: 4.52778  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0479407  Sterimol/B1: 2.44305  Sterimol/B2: 2.54279  Sterimol/B3: 5.5363
  Sterimol/B4: 7.64847  Sterimol/L: 18.5441 
 
 Surface and Volume Properties
  Accessible surface: 594.791  Positive charged surface: 334.502  Negative charged surface: 260.289  Volume: 324.75
  Hydrophobic surface: 429.652  Hydrophilic surface: 165.139
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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


MMs00326270
ASINEX-ZINC04342257