MMsINC Database Search


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

MMsINC code: MMs00334765

Type: Neutral
Formula: C₁₆H₁₈FN₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(F)cc1)CC(=O)NCc1ncccc1)C

InChI:

InChI=1/C16H18FN3O3S/c1-24(22,23)20(11-13-5-7-14(17)8-6-13)12-16(21)19-10-15-4-2-3-9-18-15/h2-9H,10-12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.9678 kcal/mol

Physical Properties
Molecular Weight: 351.402 g/mol	logS: -2.37271	SlogP: 1.8315	Reactive groups: 0

Topological Properties
Globularity: 0.0499774	Sterimol/B1: 2.45516	Sterimol/B2: 3.31484	Sterimol/B3: 4.05686
Sterimol/B4: 9.08812	Sterimol/L: 16.9598

Surface and Volume Properties
Accessible surface: 585.761	Positive charged surface: 341.661	Negative charged surface: 244.1	Volume: 311.25
Hydrophobic surface: 473.292	Hydrophilic surface: 112.469

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.