MMsINC Database Search


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MMsINC code: MMs00431214

Type: Neutral
Formula: C₂₀H₂₃F₃N₂O₂S

SMILES:

S(=O)(=O)(NCC1CCN(CC1)Cc1ccccc1)c1ccccc1C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5089 kcal/mol

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

Topological Properties
Globularity: 0.0877262	Sterimol/B1: 2.99479	Sterimol/B2: 3.60291	Sterimol/B3: 5.43531
Sterimol/B4: 5.46496	Sterimol/L: 18.1234

Surface and Volume Properties
Accessible surface: 626.605	Positive charged surface: 351.294	Negative charged surface: 275.311	Volume: 362.125
Hydrophobic surface: 488.578	Hydrophilic surface: 138.027

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

MMs00431215
ASINEX-ZINC05001929