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PUBCHEM-ZINC01225200

 MMsINC code: MMs02790404
Type: Neutral
Formula: C22H22N3O2S+
SMILES:   S(=O)(=O)(Nc1ccccc1)c1cc2[n+](CC)c(n(c2cc1)-c1ccccc1)C
InChI:   InChI=1/C22H22N3O2S/c1-3-24-17(2)25(19-12-8-5-9-13-19)21-15-14-20(16-22(21)24)28(26,27)23-18-10-6-4-7-11-18/h4-16,23H,3H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.503 g/mol  logS: -5.37341  SlogP: 4.31352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.148115  Sterimol/B1: 2.37814  Sterimol/B2: 3.7694  Sterimol/B3: 5.12825
  Sterimol/B4: 8.81164  Sterimol/L: 16.0435 
 
 Surface and Volume Properties
  Accessible surface: 623.026  Positive charged surface: 366.641  Negative charged surface: 256.385  Volume: 375.875
  Hydrophobic surface: 499.695  Hydrophilic surface: 123.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.