MMsINC Database Search


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

MMsINC code: MMs03653261

Type: Neutral
Formula: C₁₈H₂₁FN₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(ccc1)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C18H21FN2O3S/c1-3-21(4-2)25(23,24)17-7-5-6-15(12-17)18(22)20-13-14-8-10-16(19)11-9-14/h5-12H,3-4,13H2,1-2H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.4607 kcal/mol

Physical Properties
Molecular Weight: 364.441 g/mol	logS: -4.16187	SlogP: 3.0526	Reactive groups: 0

Topological Properties
Globularity: 0.0608627	Sterimol/B1: 2.5726	Sterimol/B2: 3.3768	Sterimol/B3: 4.96003
Sterimol/B4: 6.97697	Sterimol/L: 18.6937

Surface and Volume Properties
Accessible surface: 612.67	Positive charged surface: 337.755	Negative charged surface: 274.915	Volume: 336.875
Hydrophobic surface: 472.7	Hydrophilic surface: 139.97

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.