MMsINC Database Search


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MMsINC code: MMs00575797

Type: Neutral
Formula: C₁₈H₁₈F₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2cccc(F)c2C)c(F)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5316 kcal/mol

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

Topological Properties
Globularity: 0.0385042	Sterimol/B1: 2.72103	Sterimol/B2: 2.99781	Sterimol/B3: 4.14341
Sterimol/B4: 8.55916	Sterimol/L: 16.7959

Surface and Volume Properties
Accessible surface: 595.785	Positive charged surface: 343.347	Negative charged surface: 252.438	Volume: 334.625
Hydrophobic surface: 499.909	Hydrophilic surface: 95.876

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.