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MMsINC code: MMs01265603

Type: Neutral
Formula: C₁₄H₇Cl₃F₃NO₄S

SMILES:

Clc1cc(Cl)cc(C(O)=O)c1NS(=O)(=O)c1cc(C(F)(F)F)c(Cl)cc1

InChI:

InChI=1/C14H7Cl3F3NO4S/c15-6-3-8(13(22)23)12(11(17)4-6)21-26(24,25)7-1-2-10(16)9(5-7)14(18,19)20/h1-5,21H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7983 kcal/mol

Physical Properties
Molecular Weight: 448.632 g/mol	logS: -6.27554	SlogP: 5.4761	Reactive groups: 0

Topological Properties
Globularity: 0.405253	Sterimol/B1: 3.2347	Sterimol/B2: 4.75684	Sterimol/B3: 5.2568
Sterimol/B4: 6.77757	Sterimol/L: 12.7899

Surface and Volume Properties
Accessible surface: 539.079	Positive charged surface: 146.347	Negative charged surface: 392.733	Volume: 306.5
Hydrophobic surface: 315.063	Hydrophilic surface: 224.016

Pharmacophoric Properties
Hydrogen bond donors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01265604
ENAMINE-ZINC02635977