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ENAMINE-ZINC03372868

 MMsINC code: MMs01402786
Type: Neutral
Formula: C24H19N3OS
SMILES:   s1c2c(nc1C1C(c3ccccc3)C(=O)N(Cc3ccccc3)C1=N)cccc2
InChI:   InChI=1/C24H19N3OS/c25-22-21(23-26-18-13-7-8-14-19(18)29-23)20(17-11-5-2-6-12-17)24(28)27(22)15-16-9-3-1-4-10-16/h1-14,20-21,25H,15H2/b25-22+/t20-,21+/m0/s1

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Potential Energy
Epot(MMFF94)=87.1057 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.502 g/mol  logS: -6.08672  SlogP: 5.44977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0972231  Sterimol/B1: 3.22299  Sterimol/B2: 3.68074  Sterimol/B3: 4.6597
  Sterimol/B4: 5.67607  Sterimol/L: 17.2904 
 
 Surface and Volume Properties
  Accessible surface: 618.366  Positive charged surface: 363.144  Negative charged surface: 255.222  Volume: 377.625
  Hydrophobic surface: 539.942  Hydrophilic surface: 78.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs01402787
ENAMINE-ZINC03372868