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PUBCHEM-ZINC00404877

 MMsINC code: MMs02676715
Type: Neutral
Formula: C19H20N2S2+2
SMILES:   s1c2c([n+](C)c1CCCc1sc3c([n+]1C)cccc3)cccc2
InChI:   InChI=1/C19H20N2S2/c1-20-14-8-3-5-10-16(14)22-18(20)12-7-13-19-21(2)15-9-4-6-11-17(15)23-19/h3-6,8-11H,7,12-13H2,1-2H3/q+2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.1609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.515 g/mol  logS: -4.22415  SlogP: 4.65864  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108475  Sterimol/B1: 2.42884  Sterimol/B2: 3.0549  Sterimol/B3: 4.76403
  Sterimol/B4: 6.2262  Sterimol/L: 17.137 
 
 Surface and Volume Properties
  Accessible surface: 589.167  Positive charged surface: 367.506  Negative charged surface: 221.661  Volume: 330.625
  Hydrophobic surface: 538.685  Hydrophilic surface: 50.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.