MMsINC Database Search


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MMsINC code: MMs00286267

Type: Neutral
Formula: C₁₉H₂₁F₃N₂O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC(CC)C)c1cc(ccc1)C(F)(F)F)c1ccccc1

InChI:

InChI=1/C19H21F3N2O3S/c1-3-14(2)23-18(25)13-24(28(26,27)17-10-5-4-6-11-17)16-9-7-8-15(12-16)19(20,21)22/h4-12,14H,3,13H2,1-2H3,(H,23,25)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5688 kcal/mol

Physical Properties
Molecular Weight: 414.448 g/mol	logS: -5.20761	SlogP: 4.1269	Reactive groups: 0

Topological Properties
Globularity: 0.240712	Sterimol/B1: 2.80329	Sterimol/B2: 3.652	Sterimol/B3: 6.10654
Sterimol/B4: 9.3157	Sterimol/L: 13.086

Surface and Volume Properties
Accessible surface: 610.646	Positive charged surface: 305.145	Negative charged surface: 305.501	Volume: 358
Hydrophobic surface: 396.938	Hydrophilic surface: 213.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.