MMsINC Database Search


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MMsINC code: MMs00863975

Type: Neutral
Formula: C₁₈H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(ccc1C)C(=O)Nc1cc(F)ccc1

InChI:

InChI=1/C18H19FN2O4S/c1-13-5-6-14(18(22)20-16-4-2-3-15(19)12-16)11-17(13)26(23,24)21-7-9-25-10-8-21/h2-6,11-12H,7-10H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4955 kcal/mol

Physical Properties
Molecular Weight: 378.424 g/mol	logS: -4.01536	SlogP: 2.40732	Reactive groups: 0

Topological Properties
Globularity: 0.0523837	Sterimol/B1: 2.56813	Sterimol/B2: 3.77658	Sterimol/B3: 3.82237
Sterimol/B4: 6.99045	Sterimol/L: 18.1979

Surface and Volume Properties
Accessible surface: 594.846	Positive charged surface: 344.246	Negative charged surface: 250.6	Volume: 327.125
Hydrophobic surface: 493.46	Hydrophilic surface: 101.386

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.