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PUBCHEM-ZINC02874942

 MMsINC code: MMs02950167
Type: Neutral
Formula: C22H20NS+
SMILES:   s1c2c([n+](Cc3ccccc3)c1CCc1ccccc1)cccc2
InChI:   InChI=1/C22H20NS/c1-3-9-18(10-4-1)15-16-22-23(17-19-11-5-2-6-12-19)20-13-7-8-14-21(20)24-22/h1-14H,15-17H2/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.475 g/mol  logS: -5.40373  SlogP: 5.28864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836841  Sterimol/B1: 3.33349  Sterimol/B2: 3.73766  Sterimol/B3: 5.49039
  Sterimol/B4: 6.34787  Sterimol/L: 15.657 
 
 Surface and Volume Properties
  Accessible surface: 575.062  Positive charged surface: 309.556  Negative charged surface: 265.507  Volume: 335.875
  Hydrophobic surface: 562.835  Hydrophilic surface: 12.227
 
 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.