MMsINC Database Search


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MMsINC code: MMs01286825

Type: Neutral
Formula: C₂₁H₂₃F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cc(ccc1C)C)c1ccccc1C(F)(F)F

InChI:

InChI=1/C21H23F3N2O3S/c1-14-7-8-15(2)18(13-14)25-20(27)16-9-11-26(12-10-16)30(28,29)19-6-4-3-5-17(19)21(22,23)24/h3-8,13,16H,9-12H2,1-2H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3528 kcal/mol

Physical Properties
Molecular Weight: 440.486 g/mol	logS: -5.29467	SlogP: 4.67314	Reactive groups: 0

Topological Properties
Globularity: 0.0359131	Sterimol/B1: 2.09372	Sterimol/B2: 3.54706	Sterimol/B3: 4.07679
Sterimol/B4: 7.66387	Sterimol/L: 19.1756

Surface and Volume Properties
Accessible surface: 656.816	Positive charged surface: 355.721	Negative charged surface: 301.095	Volume: 380.625
Hydrophobic surface: 513.811	Hydrophilic surface: 143.005

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.