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MMsINC code: MMs03087430

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₅S

SMILES:

Clc1cccc(N(S(=O)(=O)C)CC(=O)Nc2ccccc2C(O)=O)c1C

InChI:

InChI=1/C17H17ClN2O5S/c1-11-13(18)7-5-9-15(11)20(26(2,24)25)10-16(21)19-14-8-4-3-6-12(14)17(22)23/h3-9H,10H2,1-2H3,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.885 kcal/mol

Physical Properties
Molecular Weight: 396.851 g/mol	logS: -4.15903	SlogP: 2.75132	Reactive groups: 0

Topological Properties
Globularity: 0.087628	Sterimol/B1: 2.89238	Sterimol/B2: 3.92601	Sterimol/B3: 5.4911
Sterimol/B4: 6.38818	Sterimol/L: 15.6822

Surface and Volume Properties
Accessible surface: 595.787	Positive charged surface: 288.787	Negative charged surface: 306.999	Volume: 332.625
Hydrophobic surface: 429.039	Hydrophilic surface: 166.748

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03087431
PUBCHEM-ZINC04019154