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PUBCHEM-ZINC04747224

 MMsINC code: MMs03165630
Type: Neutral
Formula: C25H22N2S2+2
SMILES:   s1c2c([n+](C)c1Cc1ccc(cc1)\C=C\c1sc3c([n+]1C)cccc3)cccc2
InChI:   InChI=1/C25H22N2S2/c1-26-20-7-3-5-9-22(20)28-24(26)16-15-18-11-13-19(14-12-18)17-25-27(2)21-8-4-6-10-23(21)29-25/h3-16H,17H2,1-2H3/q+2/b16-15+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.949 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.597 g/mol  logS: -6.20819  SlogP: 6.24457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740772  Sterimol/B1: 2.36669  Sterimol/B2: 3.84176  Sterimol/B3: 5.96834
  Sterimol/B4: 6.5259  Sterimol/L: 20.4238 
 
 Surface and Volume Properties
  Accessible surface: 691.865  Positive charged surface: 397.372  Negative charged surface: 294.493  Volume: 403.75
  Hydrophobic surface: 634.687  Hydrophilic surface: 57.178
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.