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PUBCHEM-ZINC06523533

 MMsINC code: MMs03781654
Type: Neutral
Formula: C20H26N3S3+3
SMILES:   s1cc([n+](C)c1C\C=C(\C=C\c1scc([n+]1C)C)/c1scc([n+]1C)C)C
InChI:   InChI=1/C20H26N3S3/c1-14-11-24-18(21(14)4)9-7-17(20-23(6)16(3)13-26-20)8-10-19-22(5)15(2)12-25-19/h7-9,11-13H,10H2,1-6H3/q+3/b9-7+,17-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.971 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.647 g/mol  logS: -2.63032  SlogP: 4.68693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824982  Sterimol/B1: 3.71071  Sterimol/B2: 3.97917  Sterimol/B3: 4.07281
  Sterimol/B4: 9.32966  Sterimol/L: 17.7125 
 
 Surface and Volume Properties
  Accessible surface: 673.48  Positive charged surface: 421.118  Negative charged surface: 252.362  Volume: 393.5
  Hydrophobic surface: 604.782  Hydrophilic surface: 68.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  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.