MMsINC Database Search


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MMsINC code: MMs00431216

Type: Neutral
Formula: C₂₀H₂₃F₃N₂O₂S

SMILES:

S(=O)(=O)(NCC1CCN(CC1)Cc1ccccc1)c1ccc(cc1)C(F)(F)F

InChI:

InChI=1/C20H23F3N2O2S/c21-20(22,23)18-6-8-19(9-7-18)28(26,27)24-14-16-10-12-25(13-11-16)15-17-4-2-1-3-5-17/h1-9,16,24H,10-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5404 kcal/mol

Physical Properties
Molecular Weight: 412.476 g/mol	logS: -4.57391	SlogP: 4.4738	Reactive groups: 0

Topological Properties
Globularity: 0.108447	Sterimol/B1: 2.49034	Sterimol/B2: 4.16866	Sterimol/B3: 4.44784
Sterimol/B4: 7.83772	Sterimol/L: 17.0035

Surface and Volume Properties
Accessible surface: 657.585	Positive charged surface: 343.767	Negative charged surface: 313.818	Volume: 363.25
Hydrophobic surface: 472.515	Hydrophilic surface: 185.07

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

MMs00431217
ASINEX-ZINC05001930