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PUBCHEM-ZINC05730442

 MMsINC code: MMs03362562
Type: Neutral
Formula: C19H17NS2
SMILES:   s1c(cc(\C=N\c2ccc(cc2C)C)c1S)-c1ccccc1
InChI:   InChI=1/C19H17NS2/c1-13-8-9-17(14(2)10-13)20-12-16-11-18(22-19(16)21)15-6-4-3-5-7-15/h3-12,21H,1-2H3/b20-12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.484 g/mol  logS: -7.32218  SlogP: 6.07124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0245854  Sterimol/B1: 2.70365  Sterimol/B2: 3.29533  Sterimol/B3: 3.51043
  Sterimol/B4: 6.70523  Sterimol/L: 18.4605 
 
 Surface and Volume Properties
  Accessible surface: 579.056  Positive charged surface: 294.616  Negative charged surface: 284.44  Volume: 320.875
  Hydrophobic surface: 527.467  Hydrophilic surface: 51.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.