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PUBCHEM-ZINC05847956

 MMsINC code: MMs03414901
Type: Neutral
Formula: C23H22N3OS+
SMILES:   s1cccc1C(=O)NC(Cc1ccccc1)c1[n+](c2c([nH]1)cccc2)CC=C
InChI:   InChI=1/C23H21N3OS/c1-2-14-26-20-12-7-6-11-18(20)24-22(26)19(16-17-9-4-3-5-10-17)25-23(27)21-13-8-15-28-21/h2-13,15,19H,1,14,16H2,(H,25,27)/p+1/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.515 g/mol  logS: -5.55232  SlogP: 4.77857  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0957728  Sterimol/B1: 2.3898  Sterimol/B2: 3.09736  Sterimol/B3: 4.25843
  Sterimol/B4: 10.4667  Sterimol/L: 15.5891 
 
 Surface and Volume Properties
  Accessible surface: 635.634  Positive charged surface: 346.171  Negative charged surface: 289.462  Volume: 379.75
  Hydrophobic surface: 538.673  Hydrophilic surface: 96.961
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 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.