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PUBCHEM-ZINC04512801

 MMsINC code: MMs03126978
Type: Neutral
Formula: C19H19N3S
SMILES:   s1nc(nc1N1CCc2c(C1)cccc2)Cc1ccc(cc1)C
InChI:   InChI=1/C19H19N3S/c1-14-6-8-15(9-7-14)12-18-20-19(23-21-18)22-11-10-16-4-2-3-5-17(16)13-22/h2-9H,10-13H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.448 g/mol  logS: -5.31094  SlogP: 4.26636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971397  Sterimol/B1: 2.41435  Sterimol/B2: 2.89997  Sterimol/B3: 5.15696
  Sterimol/B4: 6.74415  Sterimol/L: 17.5627 
 
 Surface and Volume Properties
  Accessible surface: 590.301  Positive charged surface: 393.255  Negative charged surface: 197.047  Volume: 315.375
  Hydrophobic surface: 544.851  Hydrophilic surface: 45.45
 
 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.