MMsINC Database Search


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MMsINC code: MMs02948425

Type: Neutral
Formula: C₂₂H₁₉ClN₂O₅S

SMILES:

Clc1ccc(NS(=O)(=O)c2ccc(OCC(=O)Nc3cc(ccc3)C(=O)C)cc2)cc1

InChI:

InChI=1/C22H19ClN2O5S/c1-15(26)16-3-2-4-19(13-16)24-22(27)14-30-20-9-11-21(12-10-20)31(28,29)25-18-7-5-17(23)6-8-18/h2-13,25H,14H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.032 kcal/mol

Physical Properties
Molecular Weight: 458.922 g/mol	logS: -6.14009	SlogP: 4.3609	Reactive groups: 0

Topological Properties
Globularity: 0.0658378	Sterimol/B1: 3.36939	Sterimol/B2: 4.01887	Sterimol/B3: 5.943
Sterimol/B4: 6.49626	Sterimol/L: 19.4478

Surface and Volume Properties
Accessible surface: 720.031	Positive charged surface: 356.042	Negative charged surface: 363.989	Volume: 395.375
Hydrophobic surface: 544.341	Hydrophilic surface: 175.69

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.