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MMsINC code: MMs01942154

Type: Neutral
Formula: C₁₆H₁₁ClN₂O₅S

SMILES:

Clc1cc2c(OC(=CC2=O)C(=O)Nc2ccc(S(=O)(=O)N)cc2)cc1

InChI:

InChI=1/C16H11ClN2O5S/c17-9-1-6-14-12(7-9)13(20)8-15(24-14)16(21)19-10-2-4-11(5-3-10)25(18,22)23/h1-8H,(H,19,21)(H2,18,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4657 kcal/mol

Physical Properties
Molecular Weight: 378.792 g/mol	logS: -5.73792	SlogP: 2.0851	Reactive groups: 1

Topological Properties
Globularity: 0.0170392	Sterimol/B1: 2.6544	Sterimol/B2: 3.19826	Sterimol/B3: 3.60094
Sterimol/B4: 5.88878	Sterimol/L: 19.457

Surface and Volume Properties
Accessible surface: 583.328	Positive charged surface: 255.762	Negative charged surface: 327.566	Volume: 301.875
Hydrophobic surface: 365.643	Hydrophilic surface: 217.685

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01942155
IBS-ZINC05346750