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IFLAB-ZINC00144604

 MMsINC code: MMs01975356
Type: Neutral
Formula: C17H19N3OS
SMILES:   s1c2ncnc(Nc3ccc(OC(C)C)cc3)c2c(C)c1C
InChI:   InChI=1/C17H19N3OS/c1-10(2)21-14-7-5-13(6-8-14)20-16-15-11(3)12(4)22-17(15)19-9-18-16/h5-10H,1-4H3,(H,18,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.4331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.425 g/mol  logS: -5.66291  SlogP: 4.83894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0359466  Sterimol/B1: 2.12581  Sterimol/B2: 3.17106  Sterimol/B3: 3.62358
  Sterimol/B4: 7.42809  Sterimol/L: 17.5419 
 
 Surface and Volume Properties
  Accessible surface: 563.463  Positive charged surface: 340.427  Negative charged surface: 218.4  Volume: 301.25
  Hydrophobic surface: 447.692  Hydrophilic surface: 115.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.