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ENAMINE-ZINC05212023

 MMsINC code: MMs01598106
Type: Neutral
Formula: C22H28N4O2S
SMILES:   S(CC(=O)c1[nH]ccc1)C1=Nc2c(cccc2)C(=O)N1CCN(C(C)C)C(C)C
InChI:   InChI=1/C22H28N4O2S/c1-15(2)25(16(3)4)12-13-26-21(28)17-8-5-6-9-18(17)24-22(26)29-14-20(27)19-10-7-11-23-19/h5-11,15-16,23H,12-14H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.7891 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.558 g/mol  logS: -5.03542  SlogP: 4.1929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0790249  Sterimol/B1: 2.38445  Sterimol/B2: 4.61199  Sterimol/B3: 6.23072
  Sterimol/B4: 9.6852  Sterimol/L: 16.5264 
 
 Surface and Volume Properties
  Accessible surface: 690.756  Positive charged surface: 414.064  Negative charged surface: 276.692  Volume: 400.25
  Hydrophobic surface: 483.949  Hydrophilic surface: 206.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01598107
ENAMINE-ZINC05212023