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PUBCHEM-ZINC01804552

 MMsINC code: MMs02821229
Type: Neutral
Formula: C23H27N2OS2+
SMILES:   s1c2cc(ccc2[n+](CC)c1\C=C/1\Sc2c(N\1CC)cccc2)CCOCC
InChI:   InChI=1/C23H27N2OS2/c1-4-24-18-9-7-8-10-20(18)27-22(24)16-23-25(5-2)19-12-11-17(13-14-26-6-3)15-21(19)28-23/h7-12,15-16H,4-6,13-14H2,1-3H3/q+1

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Potential Energy
Epot(MMFF94)=161.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.614 g/mol  logS: -5.8279  SlogP: 5.98467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0562596  Sterimol/B1: 2.08806  Sterimol/B2: 2.83205  Sterimol/B3: 4.86626
  Sterimol/B4: 10.3337  Sterimol/L: 19.5288 
 
 Surface and Volume Properties
  Accessible surface: 692.107  Positive charged surface: 439.613  Negative charged surface: 252.494  Volume: 403.125
  Hydrophobic surface: 558.596  Hydrophilic surface: 133.511
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.