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MMsINC code: MMs01943916

Type: Neutral
Formula: C₁₇H₁₃ClN₂O₅S

SMILES:

Clc1cc2c(OC(=CC2=O)C(=O)Nc2ccc(S(=O)(=O)N)cc2)cc1C

InChI:

InChI=1/C17H13ClN2O5S/c1-9-6-15-12(7-13(9)18)14(21)8-16(25-15)17(22)20-10-2-4-11(5-3-10)26(19,23)24/h2-8H,1H3,(H,20,22)(H2,19,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5179 kcal/mol

Physical Properties
Molecular Weight: 392.819 g/mol	logS: -5.89839	SlogP: 2.39352	Reactive groups: 1

Topological Properties
Globularity: 0.0176866	Sterimol/B1: 2.1987	Sterimol/B2: 2.99672	Sterimol/B3: 3.21278
Sterimol/B4: 7.7488	Sterimol/L: 19.1973

Surface and Volume Properties
Accessible surface: 593.892	Positive charged surface: 280.867	Negative charged surface: 313.024	Volume: 318
Hydrophobic surface: 378.888	Hydrophilic surface: 215.004

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

MMs01943917
IBS-ZINC05352003