MMsINC Database Search


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MMsINC code: MMs01524687

Type: Neutral
Formula: C₁₈H₁₈F₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)NCc1ccc(F)cc1

InChI:

InChI=1/C18H18F2N2O4S/c19-15-4-1-13(2-5-15)12-21-18(23)14-3-6-16(20)17(11-14)27(24,25)22-7-9-26-10-8-22/h1-6,11H,7-10,12H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.776 kcal/mol

Physical Properties
Molecular Weight: 396.414 g/mol	logS: -4.09391	SlogP: 2.1821	Reactive groups: 0

Topological Properties
Globularity: 0.0545753	Sterimol/B1: 3.02365	Sterimol/B2: 3.1695	Sterimol/B3: 5.197
Sterimol/B4: 5.50903	Sterimol/L: 18.8152

Surface and Volume Properties
Accessible surface: 620.314	Positive charged surface: 364.474	Negative charged surface: 255.84	Volume: 337.75
Hydrophobic surface: 505.883	Hydrophilic surface: 114.431

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.