MMsINC Database Search


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MMsINC code: MMs00144963

Type: Neutral
Formula: C₂₁H₁₆F₃N₅O₂S

SMILES:

S(CC(=O)Nc1n(nc(c1)C)-c1ccccc1)c1nc(cc(n1)C(F)(F)F)-c1occc1

InChI:

InChI=1/C21H16F3N5O2S/c1-13-10-18(29(28-13)14-6-3-2-4-7-14)27-19(30)12-32-20-25-15(16-8-5-9-31-16)11-17(26-20)21(22,23)24/h2-11H,12H2,1H3,(H,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.505 kcal/mol

Physical Properties
Molecular Weight: 459.452 g/mol	logS: -7.85797	SlogP: 5.29182	Reactive groups: 0

Topological Properties
Globularity: 0.0105579	Sterimol/B1: 2.1809	Sterimol/B2: 2.72349	Sterimol/B3: 2.9667
Sterimol/B4: 10.1653	Sterimol/L: 20.1171

Surface and Volume Properties
Accessible surface: 721.383	Positive charged surface: 324.81	Negative charged surface: 396.573	Volume: 388.75
Hydrophobic surface: 504.294	Hydrophilic surface: 217.089

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.