MMsINC Database Search


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MMsINC code: MMs01193944

Type: Neutral
Formula: C₂₂H₁₉FN₄OS

SMILES:

s1cccc1C(=O)N(Cc1cccnc1)Cc1nccn1Cc1ccccc1F

InChI:

InChI=1/C22H19FN4OS/c23-19-7-2-1-6-18(19)15-26-11-10-25-21(26)16-27(14-17-5-3-9-24-13-17)22(28)20-8-4-12-29-20/h1-13H,14-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.692 kcal/mol

Physical Properties
Molecular Weight: 406.485 g/mol	logS: -3.90228	SlogP: 5.1688	Reactive groups: 0

Topological Properties
Globularity: 0.250296	Sterimol/B1: 2.45551	Sterimol/B2: 5.96941	Sterimol/B3: 6.9364
Sterimol/B4: 7.08722	Sterimol/L: 14.4176

Surface and Volume Properties
Accessible surface: 603.642	Positive charged surface: 369.276	Negative charged surface: 234.367	Volume: 374
Hydrophobic surface: 540.044	Hydrophilic surface: 63.598

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.