MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02954105

Type: Neutral
Formula: C₂₀H₂₅ClN₂O₄S

SMILES:

Clc1ccccc1CNC(=O)COc1ccc(S(=O)(=O)NCC(C)C)cc1C

InChI:

InChI=1/C20H25ClN2O4S/c1-14(2)11-23-28(25,26)17-8-9-19(15(3)10-17)27-13-20(24)22-12-16-6-4-5-7-18(16)21/h4-10,14,23H,11-13H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9839 kcal/mol

Physical Properties
Molecular Weight: 424.949 g/mol	logS: -4.83922	SlogP: 3.54432	Reactive groups: 0

Topological Properties
Globularity: 0.0477787	Sterimol/B1: 2.32213	Sterimol/B2: 2.51059	Sterimol/B3: 5.61392
Sterimol/B4: 9.02281	Sterimol/L: 20.2299

Surface and Volume Properties
Accessible surface: 720.103	Positive charged surface: 408.539	Negative charged surface: 311.564	Volume: 388.5
Hydrophobic surface: 550.607	Hydrophilic surface: 169.496

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.