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MMsINC code: MMs01980633

Type: Neutral
Formula: C₁₈H₁₉F₃N₂O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C18H19F3N2O2S/c19-18(20,21)16-7-4-8-17(13-16)26(24,25)23-11-9-22(10-12-23)14-15-5-2-1-3-6-15/h1-8,13H,9-12,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8861 kcal/mol

Physical Properties
Molecular Weight: 384.422 g/mol	logS: -4.16962	SlogP: 3.7898	Reactive groups: 0

Topological Properties
Globularity: 0.149793	Sterimol/B1: 3.79484	Sterimol/B2: 4.23401	Sterimol/B3: 5.26226
Sterimol/B4: 5.59465	Sterimol/L: 16.21

Surface and Volume Properties
Accessible surface: 583.509	Positive charged surface: 297.872	Negative charged surface: 285.637	Volume: 327.75
Hydrophobic surface: 421.18	Hydrophilic surface: 162.329

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs01980634
IFLAB-ZINC00937451