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PUBCHEM-ZINC00019643

 MMsINC code: MMs02626746
Type: Neutral
Formula: C17H16N2OS
SMILES:   s1c2c(nc1-c1ccc(N3CCOCC3)cc1)cccc2
InChI:   InChI=1/C17H16N2OS/c1-2-4-16-15(3-1)18-17(21-16)13-5-7-14(8-6-13)19-9-11-20-12-10-19/h1-8H,9-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.394 g/mol  logS: -4.97454  SlogP: 3.7999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0149411  Sterimol/B1: 2.86217  Sterimol/B2: 2.92735  Sterimol/B3: 3.08263
  Sterimol/B4: 5.01318  Sterimol/L: 17.2818 
 
 Surface and Volume Properties
  Accessible surface: 529.476  Positive charged surface: 336.214  Negative charged surface: 193.262  Volume: 284
  Hydrophobic surface: 479.497  Hydrophilic surface: 49.979
 
 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.