MMsINC Database Search


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MMsINC code: MMs01423093

Type: Neutral
Formula: C₁₈H₁₇F₃N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C18H17F3N2O4S/c19-18(20,21)14-2-1-3-15(12-14)22-17(24)13-4-6-16(7-5-13)28(25,26)23-8-10-27-11-9-23/h1-7,12H,8-11H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.9272 kcal/mol

Physical Properties
Molecular Weight: 414.404 g/mol	logS: -4.61646	SlogP: 3.2901	Reactive groups: 0

Topological Properties
Globularity: 0.0354189	Sterimol/B1: 2.39849	Sterimol/B2: 2.80501	Sterimol/B3: 4.9812
Sterimol/B4: 6.06786	Sterimol/L: 18.5413

Surface and Volume Properties
Accessible surface: 616.007	Positive charged surface: 317.772	Negative charged surface: 298.235	Volume: 336.75
Hydrophobic surface: 411.213	Hydrophilic surface: 204.794

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: 1

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Ions/Tautomers related molecules: no related molecules available.