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PUBCHEM-ZINC06856424

 MMsINC code: MMs03876518
Type: Neutral
Formula: C19H21N3OS
SMILES:   s1c(ccc1C(=O)N1CCC(CC1)C)-c1nc2c(n1C)cccc2
InChI:   InChI=1/C19H21N3OS/c1-13-9-11-22(12-10-13)19(23)17-8-7-16(24-17)18-20-14-5-3-4-6-15(14)21(18)2/h3-8,13H,9-12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.1298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -5.46923  SlogP: 4.5331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0732492  Sterimol/B1: 2.34585  Sterimol/B2: 2.48312  Sterimol/B3: 5.70098
  Sterimol/B4: 6.73083  Sterimol/L: 17.8065 
 
 Surface and Volume Properties
  Accessible surface: 594.23  Positive charged surface: 394.017  Negative charged surface: 200.213  Volume: 327.25
  Hydrophobic surface: 519.052  Hydrophilic surface: 75.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.