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MMsINC code: MMs01234335

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₅S

SMILES:

Clc1ccc(cc1)CC(NS(=O)(=O)c1ccc(NC(=O)C)cc1)C(O)=O

InChI:

InChI=1/C17H17ClN2O5S/c1-11(21)19-14-6-8-15(9-7-14)26(24,25)20-16(17(22)23)10-12-2-4-13(18)5-3-12/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)=55.8269 kcal/mol

Physical Properties
Molecular Weight: 396.851 g/mol	logS: -3.99181	SlogP: 2.27257	Reactive groups: 0

Topological Properties
Globularity: 0.0732475	Sterimol/B1: 3.5647	Sterimol/B2: 3.94765	Sterimol/B3: 4.70931
Sterimol/B4: 4.73476	Sterimol/L: 18.9346

Surface and Volume Properties
Accessible surface: 609.646	Positive charged surface: 300.195	Negative charged surface: 309.451	Volume: 334
Hydrophobic surface: 424.128	Hydrophilic surface: 185.518

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

MMs01234336
ENAMINE-ZINC00629819