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MMsINC code: MMs01844525

Type: Neutral
Formula: C₂₀H₁₅ClN₂O₅S

SMILES:

Clc1ccc(S(=O)(=O)Nc2ccc(cc2)C(=O)Nc2ccccc2C(O)=O)cc1

InChI:

InChI=1/C20H15ClN2O5S/c21-14-7-11-16(12-8-14)29(27,28)23-15-9-5-13(6-10-15)19(24)22-18-4-2-1-3-17(18)20(25)26/h1-12,23H,(H,22,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5007 kcal/mol

Physical Properties
Molecular Weight: 430.868 g/mol	logS: -5.7204	SlogP: 4.0913	Reactive groups: 0

Topological Properties
Globularity: 0.091897	Sterimol/B1: 4.11211	Sterimol/B2: 4.49352	Sterimol/B3: 4.65539
Sterimol/B4: 6.08427	Sterimol/L: 17.2082

Surface and Volume Properties
Accessible surface: 642.683	Positive charged surface: 304.394	Negative charged surface: 338.289	Volume: 359.375
Hydrophobic surface: 446.783	Hydrophilic surface: 195.9

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01844526
IBS-ZINC02365575