MMsINC Database Search


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MMsINC code: MMs01053180

Type: Neutral
Formula: C₂₂H₁₉FN₄OS

SMILES:

S(Cc1ccc(F)cc1)c1nc2cccnc2n1Cc1ccc(cc1)C(=O)NC

InChI:

InChI=1/C22H19FN4OS/c1-24-21(28)17-8-4-15(5-9-17)13-27-20-19(3-2-12-25-20)26-22(27)29-14-16-6-10-18(23)11-7-16/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)=72.3995 kcal/mol

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

Topological Properties
Globularity: 0.0802445	Sterimol/B1: 2.33599	Sterimol/B2: 2.72376	Sterimol/B3: 5.08983
Sterimol/B4: 10.93	Sterimol/L: 17.7768

Surface and Volume Properties
Accessible surface: 678.127	Positive charged surface: 428.166	Negative charged surface: 249.96	Volume: 379.5
Hydrophobic surface: 573.808	Hydrophilic surface: 104.319

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.