MMsINC Database Search


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

MMsINC code: MMs02854901

Type: Neutral
Formula: C₁₆H₁₆FNO₃S

SMILES:

S(=O)(=O)(C(C(=O)N)(c1ccc(F)cc1)c1ccccc1)CC

InChI:

InChI=1/C16H16FNO3S/c1-2-22(20,21)16(15(18)19,12-6-4-3-5-7-12)13-8-10-14(17)11-9-13/h3-11H,2H2,1H3,(H2,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.972 kcal/mol

Physical Properties
Molecular Weight: 321.372 g/mol	logS: -4.13826	SlogP: 2.3008	Reactive groups: 0

Topological Properties
Globularity: 0.445672	Sterimol/B1: 2.10625	Sterimol/B2: 4.52372	Sterimol/B3: 5.24228
Sterimol/B4: 8.98625	Sterimol/L: 11.8655

Surface and Volume Properties
Accessible surface: 492.28	Positive charged surface: 253.797	Negative charged surface: 238.483	Volume: 280.25
Hydrophobic surface: 353.593	Hydrophilic surface: 138.687

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.