MMsINC Database Search


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MMsINC code: MMs01720512

Type: Neutral
Formula: C₁₉H₂₁FN₂O₅S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(NC(=O)Cc2ccccc2OC)ccc1F

InChI:

InChI=1/C19H21FN2O5S/c1-26-17-5-3-2-4-14(17)12-19(23)21-15-6-7-16(20)18(13-15)28(24,25)22-8-10-27-11-9-22/h2-7,13H,8-12H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.8911 kcal/mol

Physical Properties
Molecular Weight: 408.45 g/mol	logS: -3.96674	SlogP: 2.03637	Reactive groups: 0

Topological Properties
Globularity: 0.0686661	Sterimol/B1: 2.14227	Sterimol/B2: 3.6912	Sterimol/B3: 4.29485
Sterimol/B4: 7.76975	Sterimol/L: 17.7966

Surface and Volume Properties
Accessible surface: 647.951	Positive charged surface: 442.3	Negative charged surface: 205.651	Volume: 356.5
Hydrophobic surface: 542.896	Hydrophilic surface: 105.055

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.