MMsINC Database Search


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

MMsINC code: MMs00902717

Type: Neutral
Formula: C₁₆H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1cc(C(=O)NCCCC)c(F)cc1

InChI:

InChI=1/C16H23FN2O3S/c1-2-3-9-18-16(20)14-12-13(7-8-15(14)17)23(21,22)19-10-5-4-6-11-19/h7-8,12H,2-6,9-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.084 kcal/mol

Physical Properties
Molecular Weight: 342.435 g/mol	logS: -3.5379	SlogP: 2.5302	Reactive groups: 0

Topological Properties
Globularity: 0.0481996	Sterimol/B1: 2.64384	Sterimol/B2: 3.64188	Sterimol/B3: 3.76811
Sterimol/B4: 8.85723	Sterimol/L: 16.5116

Surface and Volume Properties
Accessible surface: 593.4	Positive charged surface: 394.875	Negative charged surface: 198.525	Volume: 313.75
Hydrophobic surface: 475.722	Hydrophilic surface: 117.678

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.