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MMsINC code: MMs01475215

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₆S

SMILES:

Clc1ccc(cc1S(=O)(=O)N)C(OCC(=O)Nc1ccccc1OCC)=O

InChI:

InChI=1/C17H17ClN2O6S/c1-2-25-14-6-4-3-5-13(14)20-16(21)10-26-17(22)11-7-8-12(18)15(9-11)27(19,23)24/h3-9H,2,10H2,1H3,(H,20,21)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8527 kcal/mol

Physical Properties
Molecular Weight: 412.85 g/mol	logS: -5.10153	SlogP: 2.1816	Reactive groups: 0

Topological Properties
Globularity: 0.0174358	Sterimol/B1: 1.969	Sterimol/B2: 2.77264	Sterimol/B3: 3.50518
Sterimol/B4: 8.48765	Sterimol/L: 19.6781

Surface and Volume Properties
Accessible surface: 670.926	Positive charged surface: 368.599	Negative charged surface: 302.327	Volume: 343.75
Hydrophobic surface: 437.277	Hydrophilic surface: 233.649

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01475216
ENAMINE-ZINC03498200