MMsINC Database Search


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MMsINC code: MMs01299444

Type: Neutral
Formula: C₁₄H₉ClF₃NO₄S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(ccc2)C(F)(F)F)cc1C(O)=O

InChI:

InChI=1/C14H9ClF3NO4S/c15-12-5-4-10(7-11(12)13(20)21)24(22,23)19-9-3-1-2-8(6-9)14(16,17)18/h1-7,19H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6767 kcal/mol

Physical Properties
Molecular Weight: 379.742 g/mol	logS: -4.80696	SlogP: 4.1693	Reactive groups: 0

Topological Properties
Globularity: 0.250676	Sterimol/B1: 3.91402	Sterimol/B2: 3.96478	Sterimol/B3: 5.00526
Sterimol/B4: 5.90324	Sterimol/L: 12.5047

Surface and Volume Properties
Accessible surface: 527.756	Positive charged surface: 193.205	Negative charged surface: 334.55	Volume: 277.75
Hydrophobic surface: 256.976	Hydrophilic surface: 270.78

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01299445
ENAMINE-ZINC03186064