MMsINC Database Search


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MMsINC code: MMs01762427

Type: Neutral
Formula: C₂₃H₂₁F₃N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccc(cc1C)C)c1cc(ccc1)C(F)(F)F)c1ccccc1

InChI:

InChI=1/C23H21F3N2O3S/c1-16-11-12-21(17(2)13-16)27-22(29)15-28(32(30,31)20-9-4-3-5-10-20)19-8-6-7-18(14-19)23(24,25)26/h3-14H,15H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.392 kcal/mol

Physical Properties
Molecular Weight: 462.492 g/mol	logS: -6.80967	SlogP: 5.46774	Reactive groups: 0

Topological Properties
Globularity: 0.282098	Sterimol/B1: 2.63953	Sterimol/B2: 5.70559	Sterimol/B3: 5.86151
Sterimol/B4: 7.92225	Sterimol/L: 14.9415

Surface and Volume Properties
Accessible surface: 674.14	Positive charged surface: 326.78	Negative charged surface: 347.36	Volume: 400.75
Hydrophobic surface: 504.988	Hydrophilic surface: 169.152

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.