MMsINC Database Search


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MMsINC code: MMs01490702

Type: Neutral
Formula: C₁₈H₁₈F₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1F)C(=O)Nc1ccc(F)cc1C

InChI:

InChI=1/C18H18F2N2O4S/c1-12-10-14(19)3-5-16(12)21-18(23)13-2-4-15(20)17(11-13)27(24,25)22-6-8-26-9-7-22/h2-5,10-11H,6-9H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.7564 kcal/mol

Physical Properties
Molecular Weight: 396.414 g/mol	logS: -4.31034	SlogP: 2.54642	Reactive groups: 0

Topological Properties
Globularity: 0.0535644	Sterimol/B1: 2.49387	Sterimol/B2: 3.39642	Sterimol/B3: 5.60077
Sterimol/B4: 6.13768	Sterimol/L: 18.1465

Surface and Volume Properties
Accessible surface: 601.775	Positive charged surface: 350.074	Negative charged surface: 251.701	Volume: 331.875
Hydrophobic surface: 506.124	Hydrophilic surface: 95.651

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.