MMsINC Database Search


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

MMsINC code: MMs00285447

Type: Neutral
Formula: C₁₅H₁₆FNO₃S

SMILES:

S(=O)(=O)(NCCOc1ccccc1C)c1ccc(F)cc1

InChI:

InChI=1/C15H16FNO3S/c1-12-4-2-3-5-15(12)20-11-10-17-21(18,19)14-8-6-13(16)7-9-14/h2-9,17H,10-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4328 kcal/mol

Physical Properties
Molecular Weight: 309.361 g/mol	logS: -3.52303	SlogP: 2.49142	Reactive groups: 0

Topological Properties
Globularity: 0.0796959	Sterimol/B1: 2.35467	Sterimol/B2: 3.93639	Sterimol/B3: 4.61553
Sterimol/B4: 6.84401	Sterimol/L: 15.5669

Surface and Volume Properties
Accessible surface: 541.291	Positive charged surface: 288.451	Negative charged surface: 252.84	Volume: 275.375
Hydrophobic surface: 463.193	Hydrophilic surface: 78.098

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.