MMsINC Database Search


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

MMsINC code: MMs01456034

Type: Neutral
Formula: C₂₂H₂₀ClN₃O₅S

SMILES:

Clc1ncccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N(CC)c2ccccc2)ccc1

InChI:

InChI=1/C22H20ClN3O5S/c1-2-26(17-9-4-3-5-10-17)32(29,30)18-11-6-8-16(14-18)22(28)31-15-20(27)25-19-12-7-13-24-21(19)23/h3-14H,2,15H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.304 kcal/mol

Physical Properties
Molecular Weight: 473.937 g/mol	logS: -5.61508	SlogP: 3.7457	Reactive groups: 0

Topological Properties
Globularity: 0.0541512	Sterimol/B1: 2.51815	Sterimol/B2: 3.17876	Sterimol/B3: 5.39399
Sterimol/B4: 7.16237	Sterimol/L: 20.9753

Surface and Volume Properties
Accessible surface: 725.601	Positive charged surface: 376.703	Negative charged surface: 348.898	Volume: 409.125
Hydrophobic surface: 551.385	Hydrophilic surface: 174.216

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.