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MMsINC code: MMs01381989

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₆S

SMILES:

Clc1ccc(NS(=O)(=O)c2cc(C(OCC(=O)NC3CCCC3)=O)c(O)cc2)cc1

InChI:

InChI=1/C20H21ClN2O6S/c21-13-5-7-15(8-6-13)23-30(27,28)16-9-10-18(24)17(11-16)20(26)29-12-19(25)22-14-3-1-2-4-14/h5-11,14,23-24H,1-4,12H2,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0615 kcal/mol

Physical Properties
Molecular Weight: 452.915 g/mol	logS: -4.92928	SlogP: 3.062	Reactive groups: 0

Topological Properties
Globularity: 0.0652011	Sterimol/B1: 2.13712	Sterimol/B2: 3.99376	Sterimol/B3: 5.76932
Sterimol/B4: 8.35089	Sterimol/L: 19.975

Surface and Volume Properties
Accessible surface: 713.795	Positive charged surface: 404.115	Negative charged surface: 309.68	Volume: 386.875
Hydrophobic surface: 513.09	Hydrophilic surface: 200.705

Pharmacophoric Properties
Hydrogen bond donors: 3	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.