MMsINC Database Search


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

MMsINC code: MMs00522544

Type: Neutral
Formula: C₂₀H₁₉FN₂O₂S

SMILES:

S(=O)(=O)(NCC(Nc1ccc(F)cc1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C20H19FN2O2S/c21-17-11-13-18(14-12-17)23-20(16-7-3-1-4-8-16)15-22-26(24,25)19-9-5-2-6-10-19/h1-14,20,22-23H,15H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7965 kcal/mol

Physical Properties
Molecular Weight: 370.448 g/mol	logS: -4.87654	SlogP: 4.0529	Reactive groups: 0

Topological Properties
Globularity: 0.152259	Sterimol/B1: 2.43641	Sterimol/B2: 3.38584	Sterimol/B3: 5.61104
Sterimol/B4: 9.2751	Sterimol/L: 15.4893

Surface and Volume Properties
Accessible surface: 625.651	Positive charged surface: 308.161	Negative charged surface: 317.491	Volume: 341.625
Hydrophobic surface: 543.111	Hydrophilic surface: 82.54

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.