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ASINEX-ZINC04866297

 MMsINC code: MMs00389846
Type: Neutral
Formula: C21H15OS+
SMILES:   s1cccc1-c1cc([o+]c(c1)-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C21H15OS/c1-3-8-16(9-4-1)19-14-18(21-12-7-13-23-21)15-20(22-19)17-10-5-2-6-11-17/h1-15H/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.416 g/mol  logS: -8.09707  SlogP: 6.6232  Reactive groups: 0
 
 Topological Properties
  Globularity: 6.61932e-07  Sterimol/B1: 2.17643  Sterimol/B2: 2.19357  Sterimol/B3: 6.5064
  Sterimol/B4: 8.27223  Sterimol/L: 14.4493 
 
 Surface and Volume Properties
  Accessible surface: 567.263  Positive charged surface: 241.204  Negative charged surface: 314.987  Volume: 309.875
  Hydrophobic surface: 550.213  Hydrophilic surface: 17.05
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  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.