MMsINC Database Search


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MMsINC code: MMs01726744

Type: Ionized
Formula: C₁₆H₉ClNO₂S-

SMILES:

Clc1ccc(cc1)-c1nc(sc1C(=O)[O-])-c1ccccc1

InChI:

InChI=1/C16H10ClNO2S/c17-12-8-6-10(7-9-12)13-14(16(19)20)21-15(18-13)11-4-2-1-3-5-11/h1-9H,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.8797 kcal/mol

Physical Properties
Molecular Weight: 314.772 g/mol	logS: -6.45241	SlogP: 3.494	Reactive groups: 0

Topological Properties
Globularity: 0.0339706	Sterimol/B1: 2.75578	Sterimol/B2: 3.33258	Sterimol/B3: 3.37245
Sterimol/B4: 6.74466	Sterimol/L: 15.9669

Surface and Volume Properties
Accessible surface: 521.683	Positive charged surface: 199.088	Negative charged surface: 322.595	Volume: 273
Hydrophobic surface: 433.69	Hydrophilic surface: 87.993

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01726743
FDA-ZINC03830836