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MMsINC code: MMs01370622

Type: Neutral
Formula: C₁₄H₁₃Cl₂F₃N₂O₄S

SMILES:

Clc1cc(N\C=C(\Cl)/C(=O)C(F)(F)F)ccc1S(=O)(=O)N1CCOCC1

InChI:

InChI=1/C14H13Cl2F3N2O4S/c15-10-7-9(20-8-11(16)13(22)14(17,18)19)1-2-12(10)26(23,24)21-3-5-25-6-4-21/h1-2,7-8,20H,3-6H2/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.449 kcal/mol

Physical Properties
Molecular Weight: 433.234 g/mol	logS: -4.63841	SlogP: 3.5132	Reactive groups: 1

Topological Properties
Globularity: 0.0568353	Sterimol/B1: 2.53718	Sterimol/B2: 3.55952	Sterimol/B3: 4.48131
Sterimol/B4: 6.22038	Sterimol/L: 16.7942

Surface and Volume Properties
Accessible surface: 577.763	Positive charged surface: 245.844	Negative charged surface: 331.919	Volume: 314
Hydrophobic surface: 377.409	Hydrophilic surface: 200.354

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs01370623
ENAMINE-ZINC03321869