MMsINC Database Search


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

MMsINC code: MMs01429649

Type: Neutral
Formula: C₂₁H₁₉F₃N₂O₄S₂

SMILES:

s1cccc1CNC(=O)CN(S(=O)(=O)c1ccccc1C(F)(F)F)c1ccccc1OC

InChI:

InChI=1/C21H19F3N2O4S2/c1-30-18-10-4-3-9-17(18)26(14-20(27)25-13-15-7-6-12-31-15)32(28,29)19-11-5-2-8-16(19)21(22,23)24/h2-12H,13-14H2,1H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.092 kcal/mol

Physical Properties
Molecular Weight: 484.519 g/mol	logS: -5.97637	SlogP: 4.8651	Reactive groups: 0

Topological Properties
Globularity: 0.172937	Sterimol/B1: 2.62778	Sterimol/B2: 2.73053	Sterimol/B3: 6.72443
Sterimol/B4: 8.95604	Sterimol/L: 16.6954

Surface and Volume Properties
Accessible surface: 699.223	Positive charged surface: 349.534	Negative charged surface: 349.69	Volume: 399
Hydrophobic surface: 552.145	Hydrophilic surface: 147.078

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.