MMsINC Database Search


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MMsINC code: MMs01324763

Type: Neutral
Formula: C₁₉H₂₀ClNO₅S

SMILES:

Clc1ccc(S(=O)(=O)CCC(OCC(=O)N(Cc2ccccc2)C)=O)cc1

InChI:

InChI=1/C19H20ClNO5S/c1-21(13-15-5-3-2-4-6-15)18(22)14-26-19(23)11-12-27(24,25)17-9-7-16(20)8-10-17/h2-10H,11-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8878 kcal/mol

Physical Properties
Molecular Weight: 409.89 g/mol	logS: -4.38443	SlogP: 2.972	Reactive groups: 1

Topological Properties
Globularity: 0.0476687	Sterimol/B1: 2.51662	Sterimol/B2: 3.22597	Sterimol/B3: 5.22191
Sterimol/B4: 7.09405	Sterimol/L: 21.2024

Surface and Volume Properties
Accessible surface: 683.171	Positive charged surface: 363.748	Negative charged surface: 319.423	Volume: 363.375
Hydrophobic surface: 550.731	Hydrophilic surface: 132.44

Pharmacophoric Properties
Hydrogen bond donors: 0	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.