MMsINC Database Search


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MMsINC code: MMs01287016

Type: Neutral
Formula: C₂₀H₂₂F₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H22F3N3O4S/c1-15-2-8-18(9-3-15)31(28,29)26-12-10-25(11-13-26)14-19(27)24-16-4-6-17(7-5-16)30-20(21,22)23/h2-9H,10-14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.238 kcal/mol

Physical Properties
Molecular Weight: 457.473 g/mol	logS: -5.00485	SlogP: 3.25852	Reactive groups: 0

Topological Properties
Globularity: 0.0752017	Sterimol/B1: 2.2536	Sterimol/B2: 3.88007	Sterimol/B3: 4.54633
Sterimol/B4: 8.07176	Sterimol/L: 20.3447

Surface and Volume Properties
Accessible surface: 694.067	Positive charged surface: 379.741	Negative charged surface: 314.325	Volume: 387.125
Hydrophobic surface: 479.778	Hydrophilic surface: 214.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01287017
ENAMINE-ZINC02730713