MMsINC Database Search


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MMsINC code: MMs01735022

Type: Ionized
Formula: C₁₃H₉ClNO₅S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.2394 kcal/mol

Physical Properties
Molecular Weight: 326.736 g/mol	logS: -3.64891	SlogP: 1.2099	Reactive groups: 0

Topological Properties
Globularity: 0.235759	Sterimol/B1: 3.02984	Sterimol/B2: 4.58931	Sterimol/B3: 4.7557
Sterimol/B4: 5.75689	Sterimol/L: 12.4458

Surface and Volume Properties
Accessible surface: 485.477	Positive charged surface: 180.994	Negative charged surface: 304.483	Volume: 257.125
Hydrophobic surface: 284.64	Hydrophilic surface: 200.837

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01735021
IBS-ZINC00344736