MMsINC Database Search


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MMsINC code: MMs01053176

Type: Neutral
Formula: C₂₂H₁₉FN₄OS

SMILES:

S(Cc1ccc(cc1)C(=O)NC)c1nc2cccnc2n1Cc1cc(F)ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8304 kcal/mol

Physical Properties
Molecular Weight: 406.485 g/mol	logS: -7.27756	SlogP: 4.8034	Reactive groups: 0

Topological Properties
Globularity: 0.048068	Sterimol/B1: 2.935	Sterimol/B2: 4.1344	Sterimol/B3: 5.69459
Sterimol/B4: 6.3639	Sterimol/L: 19.1375

Surface and Volume Properties
Accessible surface: 680.74	Positive charged surface: 429.687	Negative charged surface: 251.053	Volume: 377.875
Hydrophobic surface: 573.835	Hydrophilic surface: 106.905

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.