MMsINC Database Search


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MMsINC code: MMs01380856

Type: Neutral
Formula: C₂₄H₁₇FN₄S

SMILES:

s1cc(c2c1nc(nc2NCc1ccccc1F)-c1cccnc1)-c1ccccc1

InChI:

InChI=1/C24H17FN4S/c25-20-11-5-4-9-17(20)14-27-23-21-19(16-7-2-1-3-8-16)15-30-24(21)29-22(28-23)18-10-6-12-26-13-18/h1-13,15H,14H2,(H,27,28,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7708 kcal/mol

Physical Properties
Molecular Weight: 412.492 g/mol	logS: -8.57717	SlogP: 6.4379	Reactive groups: 0

Topological Properties
Globularity: 0.0622018	Sterimol/B1: 3.57633	Sterimol/B2: 3.73644	Sterimol/B3: 4.78293
Sterimol/B4: 6.96942	Sterimol/L: 16.1707

Surface and Volume Properties
Accessible surface: 626.927	Positive charged surface: 351.768	Negative charged surface: 266.173	Volume: 380.125
Hydrophobic surface: 571.827	Hydrophilic surface: 55.1

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: 0

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Ions/Tautomers related molecules: no related molecules available.