MMsINC Database Search


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

MMsINC code: MMs01386614

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

Clc1ccc(S(=O)(=O)N(CC=C)CC(=O)NCCc2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H23ClN2O4S/c1-3-14-23(28(25,26)19-10-6-17(21)7-11-19)15-20(24)22-13-12-16-4-8-18(27-2)9-5-16/h3-11H,1,12-15H2,2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.1805 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -4.58128	SlogP: 2.88417	Reactive groups: 0

Topological Properties
Globularity: 0.0868415	Sterimol/B1: 2.34453	Sterimol/B2: 5.13847	Sterimol/B3: 5.79098
Sterimol/B4: 7.40824	Sterimol/L: 18.592

Surface and Volume Properties
Accessible surface: 694.901	Positive charged surface: 399.054	Negative charged surface: 295.846	Volume: 385.875
Hydrophobic surface: 551.528	Hydrophilic surface: 143.373

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.