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PUBCHEM-ZINC01804251

 MMsINC code: MMs02821217
Type: Neutral
Formula: C20H21N2OS2+
SMILES:   s1c2cc(ccc2[n+](CC)c1\C=C/1\Sc2c(N\1CC)cccc2)CO
InChI:   InChI=1/C20H21N2OS2/c1-3-21-15-7-5-6-8-17(15)24-19(21)12-20-22(4-2)16-10-9-14(13-23)11-18(16)25-20/h5-12,23H,3-4,13H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.114 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.533 g/mol  logS: -5.09404  SlogP: 5.1644  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0780938  Sterimol/B1: 2.32974  Sterimol/B2: 3.08241  Sterimol/B3: 4.24167
  Sterimol/B4: 8.67356  Sterimol/L: 16.7744 
 
 Surface and Volume Properties
  Accessible surface: 591.417  Positive charged surface: 351.613  Negative charged surface: 239.805  Volume: 348.125
  Hydrophobic surface: 426.033  Hydrophilic surface: 165.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.