MMsINC Database Search


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MMsINC code: MMs02709593

Type: Ionized
Formula: C₁₄H₁₁ClNO₄S-

SMILES:

Clc1ccc(cc1S(=O)(=O)Nc1cc(ccc1)C)C(=O)[O-]

InChI:

InChI=1/C14H12ClNO4S/c1-9-3-2-4-11(7-9)16-21(19,20)13-8-10(14(17)18)5-6-12(13)15/h2-8,16H,1H3,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6205 kcal/mol

Physical Properties
Molecular Weight: 324.764 g/mol	logS: -4.48478	SlogP: 1.81272	Reactive groups: 0

Topological Properties
Globularity: 0.110103	Sterimol/B1: 3.70347	Sterimol/B2: 3.71984	Sterimol/B3: 4.27136
Sterimol/B4: 5.45783	Sterimol/L: 13.8381

Surface and Volume Properties
Accessible surface: 507.304	Positive charged surface: 210.703	Negative charged surface: 296.601	Volume: 270.125
Hydrophobic surface: 342.069	Hydrophilic surface: 165.235

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:

MMs02709592
PUBCHEM-ZINC00581089