MMsINC Database Search


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

MMsINC code: MMs01676145

Type: Neutral
Formula: C₁₉H₁₇ClN₂O₄S

SMILES:

Clc1ccc(cc1S(=O)(=O)N(C)c1ccccc1)C(=O)NCc1occc1

InChI:

InChI=1/C19H17ClN2O4S/c1-22(15-6-3-2-4-7-15)27(24,25)18-12-14(9-10-17(18)20)19(23)21-13-16-8-5-11-26-16/h2-12H,13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4351 kcal/mol

Physical Properties
Molecular Weight: 404.874 g/mol	logS: -5.52219	SlogP: 3.9545	Reactive groups: 0

Topological Properties
Globularity: 0.0596395	Sterimol/B1: 3.08354	Sterimol/B2: 3.6657	Sterimol/B3: 4.75523
Sterimol/B4: 7.59074	Sterimol/L: 17.8721

Surface and Volume Properties
Accessible surface: 621.249	Positive charged surface: 299.286	Negative charged surface: 321.962	Volume: 349.375
Hydrophobic surface: 506.486	Hydrophilic surface: 114.763

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.