MMsINC Database Search


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

MMsINC code: MMs01506758

Type: Neutral
Formula: C₁₉H₁₉F₃N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccccc1C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C19H19F3N2O3S/c1-14-6-8-15(9-7-14)28(26,27)24-12-10-23(11-13-24)18(25)16-4-2-3-5-17(16)19(20,21)22/h2-9H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1175 kcal/mol

Physical Properties
Molecular Weight: 412.432 g/mol	logS: -4.81223	SlogP: 3.47202	Reactive groups: 0

Topological Properties
Globularity: 0.124055	Sterimol/B1: 2.47089	Sterimol/B2: 4.25761	Sterimol/B3: 4.4694
Sterimol/B4: 6.9002	Sterimol/L: 16.9293

Surface and Volume Properties
Accessible surface: 607.817	Positive charged surface: 312.513	Negative charged surface: 295.304	Volume: 348.125
Hydrophobic surface: 450.481	Hydrophilic surface: 157.336

Pharmacophoric Properties
Hydrogen bond donors: 0	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.