MMsINC Database Search


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

MMsINC code: MMs01581234

Type: Neutral
Formula: C₁₉H₂₂F₂N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(C(=O)NCCc2ccc(F)cc2)c(F)cc1

InChI:

InChI=1/C19H22F2N2O3S/c1-3-23(4-2)27(25,26)16-9-10-18(21)17(13-16)19(24)22-12-11-14-5-7-15(20)8-6-14/h5-10,13H,3-4,11-12H2,1-2H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6364 kcal/mol

Physical Properties
Molecular Weight: 396.458 g/mol	logS: -4.51832	SlogP: 2.96777	Reactive groups: 0

Topological Properties
Globularity: 0.0551821	Sterimol/B1: 2.32616	Sterimol/B2: 2.68869	Sterimol/B3: 5.34184
Sterimol/B4: 7.61332	Sterimol/L: 19.3596

Surface and Volume Properties
Accessible surface: 643.836	Positive charged surface: 356.09	Negative charged surface: 287.746	Volume: 355
Hydrophobic surface: 514.243	Hydrophilic surface: 129.593

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.