MMsINC Database Search


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MMsINC code: MMs01296781

Type: Ionized
Formula: C₁₄H₈ClF₃NO₄S-

SMILES:

Clc1ccc(cc1NS(=O)(=O)c1cc(ccc1)C(=O)[O-])C(F)(F)F

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5134 kcal/mol

Physical Properties
Molecular Weight: 378.734 g/mol	logS: -5.06741	SlogP: 2.8346	Reactive groups: 0

Topological Properties
Globularity: 0.40546	Sterimol/B1: 2.49796	Sterimol/B2: 4.08911	Sterimol/B3: 5.61067
Sterimol/B4: 7.89855	Sterimol/L: 12.2685

Surface and Volume Properties
Accessible surface: 494.583	Positive charged surface: 143.567	Negative charged surface: 351.017	Volume: 279.25
Hydrophobic surface: 235.899	Hydrophilic surface: 258.684

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

search links for this molecule:

Parent related molecule:

MMs01296780
ENAMINE-ZINC03178753