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MMsINC code: MMs01258019

Type: Ionized
Formula: C₁₃H₉ClNO₅S-

SMILES:

Clc1ccc(NS(=O)(=O)c2cc(C(=O)[O-])c(O)cc2)cc1

InChI:

InChI=1/C13H10ClNO5S/c14-8-1-3-9(4-2-8)15-21(19,20)10-5-6-12(16)11(7-10)13(17)18/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)=8.82021 kcal/mol

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

Topological Properties
Globularity: 0.237776	Sterimol/B1: 2.46387	Sterimol/B2: 4.87009	Sterimol/B3: 5.57927
Sterimol/B4: 5.81564	Sterimol/L: 12.6699

Surface and Volume Properties
Accessible surface: 478.641	Positive charged surface: 180.134	Negative charged surface: 298.506	Volume: 258.25
Hydrophobic surface: 279.54	Hydrophilic surface: 199.101

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

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Parent related molecule:

MMs01258018
ENAMINE-ZINC02624943