MMsINC Database Search


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MMsINC code: MMs01015483

Type: Neutral
Formula: C₂₂H₁₉FN₄OS

SMILES:

S(Cc1ccccc1C)c1nc2c(n1CC(=O)Nc1cc(F)ccc1)cncc2

InChI:

InChI=1/C22H19FN4OS/c1-15-5-2-3-6-16(15)14-29-22-26-19-9-10-24-12-20(19)27(22)13-21(28)25-18-8-4-7-17(23)11-18/h2-12H,13-14H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9876 kcal/mol

Physical Properties
Molecular Weight: 406.485 g/mol	logS: -6.59682	SlogP: 5.34262	Reactive groups: 0

Topological Properties
Globularity: 0.112406	Sterimol/B1: 2.34946	Sterimol/B2: 5.24122	Sterimol/B3: 6.55956
Sterimol/B4: 7.93133	Sterimol/L: 15.5593

Surface and Volume Properties
Accessible surface: 683.959	Positive charged surface: 406.432	Negative charged surface: 277.526	Volume: 375.25
Hydrophobic surface: 590.559	Hydrophilic surface: 93.4

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.