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MMsINC code: MMs03938516

Type: Neutral
Formula: C₁₇H₂₇ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)NCCCCC

InChI:

InChI=1/C17H27ClN2O4S/c1-4-5-6-9-19-17(21)12-24-16-8-7-14(10-15(16)18)25(22,23)20-11-13(2)3/h7-8,10,13,20H,4-6,9,11-12H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.5127 kcal/mol

Physical Properties
Molecular Weight: 390.932 g/mol	logS: -4.47027	SlogP: 2.9595	Reactive groups: 0

Topological Properties
Globularity: 0.0334905	Sterimol/B1: 2.91921	Sterimol/B2: 3.93789	Sterimol/B3: 5.63931
Sterimol/B4: 5.86541	Sterimol/L: 22.8681

Surface and Volume Properties
Accessible surface: 699.638	Positive charged surface: 434.505	Negative charged surface: 265.133	Volume: 361.5
Hydrophobic surface: 506.693	Hydrophilic surface: 192.945

Pharmacophoric Properties
Hydrogen bond donors: 2	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.