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MMsINC code: MMs01529190

Type: Ionized
Formula: C₁₄H₇Cl₂F₃NO₄S-

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1cc(Cl)ccc1C(=O)[O-])C(F)(F)F

InChI:

InChI=1/C14H8Cl2F3NO4S/c15-8-2-3-9(13(21)22)11(6-8)20-25(23,24)12-5-7(14(17,18)19)1-4-10(12)16/h1-6,20H,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3726 kcal/mol

Physical Properties
Molecular Weight: 413.179 g/mol	logS: -5.8017	SlogP: 3.488	Reactive groups: 0

Topological Properties
Globularity: 0.104734	Sterimol/B1: 2.71683	Sterimol/B2: 4.64705	Sterimol/B3: 5.32138
Sterimol/B4: 6.3741	Sterimol/L: 14.0129

Surface and Volume Properties
Accessible surface: 538.087	Positive charged surface: 123.064	Negative charged surface: 415.024	Volume: 291.25
Hydrophobic surface: 300.995	Hydrophilic surface: 237.092

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs01529189
ENAMINE-ZINC03888138