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IBS-ZINC00499576

 MMsINC code: MMs01740541
Type: Neutral
Formula: C19H19N3OS
SMILES:   S(Cc1ccccc1)c1nc(N2CCOCC2)c2c(n1)cccc2
InChI:   InChI=1/C19H19N3OS/c1-2-6-15(7-3-1)14-24-19-20-17-9-5-4-8-16(17)18(21-19)22-10-12-23-13-11-22/h1-9H,10-14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.643 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.447 g/mol  logS: -6.05561  SlogP: 4.0251  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744668  Sterimol/B1: 3.61728  Sterimol/B2: 3.6185  Sterimol/B3: 3.66697
  Sterimol/B4: 7.87234  Sterimol/L: 16.4193 
 
 Surface and Volume Properties
  Accessible surface: 602.765  Positive charged surface: 390.71  Negative charged surface: 207.752  Volume: 327.875
  Hydrophobic surface: 517.937  Hydrophilic surface: 84.828
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.