MMsINC Database Search


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MMsINC code: MMs01526135

Type: Neutral
Formula: C₁₇H₁₇ClN₂O₄S

SMILES:

Clc1ccc(NS(=O)(=O)c2ccc(cc2)C(=O)N2CCOCC2)cc1

InChI:

InChI=1/C17H17ClN2O4S/c18-14-3-5-15(6-4-14)19-25(22,23)16-7-1-13(2-8-16)17(21)20-9-11-24-12-10-20/h1-8,19H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0283 kcal/mol

Physical Properties
Molecular Weight: 380.852 g/mol	logS: -4.11263	SlogP: 2.6132	Reactive groups: 0

Topological Properties
Globularity: 0.0775128	Sterimol/B1: 2.88618	Sterimol/B2: 4.70274	Sterimol/B3: 4.94589
Sterimol/B4: 6.15902	Sterimol/L: 16.1299

Surface and Volume Properties
Accessible surface: 584.476	Positive charged surface: 326.79	Negative charged surface: 257.686	Volume: 320.25
Hydrophobic surface: 454.544	Hydrophilic surface: 129.932

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.