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ASINEX-ZINC01329517

 MMsINC code: MMs00236689
Type: Neutral
Formula: C20H24N4OS
SMILES:   S(CC(=O)N(C(C)C)C(C)C)c1ncccc1-c1[nH]c2c(n1)cccc2
InChI:   InChI=1/C20H24N4OS/c1-13(2)24(14(3)4)18(25)12-26-20-15(8-7-11-21-20)19-22-16-9-5-6-10-17(16)23-19/h5-11,13-14H,12H2,1-4H3,(H,22,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.505 g/mol  logS: -5.94018  SlogP: 4.3624  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443397  Sterimol/B1: 2.40147  Sterimol/B2: 4.1669  Sterimol/B3: 5.20381
  Sterimol/B4: 8.45668  Sterimol/L: 16.4772 
 
 Surface and Volume Properties
  Accessible surface: 636.232  Positive charged surface: 402.116  Negative charged surface: 234.116  Volume: 362.625
  Hydrophobic surface: 481.691  Hydrophilic surface: 154.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.