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MMsINC code: MMs01735021

Type: Neutral
Formula: C₁₃H₁₀ClNO₅S

SMILES:

Clc1ccc(S(=O)(=O)Nc2cc(O)c(cc2)C(O)=O)cc1

InChI:

InChI=1/C13H10ClNO5S/c14-8-1-4-10(5-2-8)21(19,20)15-9-3-6-11(13(17)18)12(16)7-9/h1-7,15-16H,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0314 kcal/mol

Physical Properties
Molecular Weight: 327.744 g/mol	logS: -3.38846	SlogP: 2.5446	Reactive groups: 0

Topological Properties
Globularity: 0.202918	Sterimol/B1: 3.74509	Sterimol/B2: 4.3942	Sterimol/B3: 4.50816
Sterimol/B4: 5.96527	Sterimol/L: 12.9748

Surface and Volume Properties
Accessible surface: 497.448	Positive charged surface: 226.643	Negative charged surface: 270.805	Volume: 257.5
Hydrophobic surface: 282.785	Hydrophilic surface: 214.663

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

MMs01735022
IBS-ZINC00344736