MMsINC Database Search


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MMsINC code: MMs01342708

Type: Neutral
Formula: C₁₈H₁₉FN₂O₄S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(=O)Nc2ccccc2F)c(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.571 kcal/mol

Physical Properties
Molecular Weight: 378.424 g/mol	logS: -4.32881	SlogP: 2.40732	Reactive groups: 0

Topological Properties
Globularity: 0.040975	Sterimol/B1: 2.19053	Sterimol/B2: 2.30876	Sterimol/B3: 4.80127
Sterimol/B4: 9.03015	Sterimol/L: 16.8007

Surface and Volume Properties
Accessible surface: 595.422	Positive charged surface: 363.852	Negative charged surface: 231.57	Volume: 327.75
Hydrophobic surface: 507.432	Hydrophilic surface: 87.99

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.