MMsINC Database Search


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

MMsINC code: MMs00576861

Type: Neutral
Formula: C₁₈H₁₉ClFNO₅S

SMILES:

Clc1ccccc1C(NS(=O)(=O)c1cc(F)ccc1OC)CC(OCC)=O

InChI:

InChI=1/C18H19ClFNO5S/c1-3-26-18(22)11-15(13-6-4-5-7-14(13)19)21-27(23,24)17-10-12(20)8-9-16(17)25-2/h4-10,15,21H,3,11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8404 kcal/mol

Physical Properties
Molecular Weight: 415.869 g/mol	logS: -4.68771	SlogP: 3.556	Reactive groups: 1

Topological Properties
Globularity: 0.20338	Sterimol/B1: 2.06869	Sterimol/B2: 4.16715	Sterimol/B3: 5.0069
Sterimol/B4: 9.50279	Sterimol/L: 14.2898

Surface and Volume Properties
Accessible surface: 601.455	Positive charged surface: 332.988	Negative charged surface: 268.467	Volume: 353.5
Hydrophobic surface: 498.237	Hydrophilic surface: 103.218

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.