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MMsINC code: MMs02097884

Type: Neutral
Formula: C₂₀H₂₂F₄N₂OS

SMILES:

S(CC(O)CN1CCN(CC1)c1cc(ccc1)C(F)(F)F)c1ccc(F)cc1

InChI:

InChI=1/C20H22F4N2OS/c21-16-4-6-19(7-5-16)28-14-18(27)13-25-8-10-26(11-9-25)17-3-1-2-15(12-17)20(22,23)24/h1-7,12,18,27H,8-11,13-14H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.947 kcal/mol

Physical Properties
Molecular Weight: 414.467 g/mol	logS: -5.32375	SlogP: 4.4312	Reactive groups: 0

Topological Properties
Globularity: 0.0214399	Sterimol/B1: 2.53507	Sterimol/B2: 3.27649	Sterimol/B3: 3.7273
Sterimol/B4: 5.76937	Sterimol/L: 21.9171

Surface and Volume Properties
Accessible surface: 663.668	Positive charged surface: 353.423	Negative charged surface: 310.245	Volume: 363.375
Hydrophobic surface: 475.806	Hydrophilic surface: 187.862

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02097885
KEYORGANICS-ZINC01388366