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MMsINC code: MMs01357441

Type: Neutral
Formula: C₂₂H₂₅ClN₂O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)NCc1ccccc1)C(OCC(=O)N(CC(C)=C)CC)=O

InChI:

InChI=1/C22H25ClN2O5S/c1-4-25(14-16(2)3)21(26)15-30-22(27)18-10-11-19(23)20(12-18)31(28,29)24-13-17-8-6-5-7-9-17/h5-12,24H,2,4,13-15H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4498 kcal/mol

Physical Properties
Molecular Weight: 464.97 g/mol	logS: -5.01375	SlogP: 3.6663	Reactive groups: 0

Topological Properties
Globularity: 0.0444841	Sterimol/B1: 2.21194	Sterimol/B2: 4.24705	Sterimol/B3: 4.78631
Sterimol/B4: 7.71115	Sterimol/L: 22.5181

Surface and Volume Properties
Accessible surface: 746.189	Positive charged surface: 395.235	Negative charged surface: 350.953	Volume: 418.75
Hydrophobic surface: 540.857	Hydrophilic surface: 205.332

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.