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MMsINC code: MMs01340897

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₅S

SMILES:

Clc1ccccc1C(NS(=O)(=O)c1ccc(NC(=O)C)cc1)CC(O)=O

InChI:

InChI=1/C17H17ClN2O5S/c1-11(21)19-12-6-8-13(9-7-12)26(24,25)20-16(10-17(22)23)14-4-2-3-5-15(14)18/h2-9,16,20H,10H2,1H3,(H,19,21)(H,22,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1209 kcal/mol

Physical Properties
Molecular Weight: 396.851 g/mol	logS: -3.81226	SlogP: 2.8882	Reactive groups: 0

Topological Properties
Globularity: 0.125233	Sterimol/B1: 4.24838	Sterimol/B2: 4.45948	Sterimol/B3: 4.93553
Sterimol/B4: 5.63947	Sterimol/L: 16.8435

Surface and Volume Properties
Accessible surface: 578.099	Positive charged surface: 305.158	Negative charged surface: 272.941	Volume: 334
Hydrophobic surface: 372.83	Hydrophilic surface: 205.269

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01340898
ENAMINE-ZINC03268295