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IBS-ZINC02266455

 MMsINC code: MMs01819048
Type: Neutral
Formula: C22H19N3S
SMILES:   S(Cc1ccccc1)c1nc(NCc2ccccc2)c2c(n1)cccc2
InChI:   InChI=1/C22H19N3S/c1-3-9-17(10-4-1)15-23-21-19-13-7-8-14-20(19)24-22(25-21)26-16-18-11-5-2-6-12-18/h1-14H,15-16H2,(H,23,24,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.7292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.481 g/mol  logS: -7.40108  SlogP: 6.067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524218  Sterimol/B1: 2.097  Sterimol/B2: 3.6176  Sterimol/B3: 3.61782
  Sterimol/B4: 9.32336  Sterimol/L: 19.3354 
 
 Surface and Volume Properties
  Accessible surface: 659.463  Positive charged surface: 366.232  Negative charged surface: 288.105  Volume: 356.5
  Hydrophobic surface: 576.374  Hydrophilic surface: 83.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.