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MMsINC code: MMs01864619

Type: Neutral
Formula: C₁₆H₁₃ClN₂O₅S

SMILES:

Clc1cc(S(=O)(=O)Nc2c3c([nH]c2C(O)=O)cccc3)c(OC)cc1

InChI:

InChI=1/C16H13ClN2O5S/c1-24-12-7-6-9(17)8-13(12)25(22,23)19-14-10-4-2-3-5-11(10)18-15(14)16(20)21/h2-8,18-19H,1H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6406 kcal/mol

Physical Properties
Molecular Weight: 380.808 g/mol	logS: -4.24361	SlogP: 3.3289	Reactive groups: 0

Topological Properties
Globularity: 0.225024	Sterimol/B1: 3.96606	Sterimol/B2: 4.60067	Sterimol/B3: 5.57312
Sterimol/B4: 6.67426	Sterimol/L: 13.7909

Surface and Volume Properties
Accessible surface: 543.525	Positive charged surface: 283.405	Negative charged surface: 257.324	Volume: 306
Hydrophobic surface: 381.505	Hydrophilic surface: 162.02

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01864620
IBS-ZINC02438914