MMsINC Database Search


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MMsINC code: MMs00212254

Type: Neutral
Formula: C₁₈H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1ccc(F)cc1)Cc1ccccc1

InChI:

InChI=1/C18H19FN2O3S/c19-17-8-6-16(7-9-17)18(22)20-10-12-21(13-11-20)25(23,24)14-15-4-2-1-3-5-15/h1-9H,10-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9313 kcal/mol

Physical Properties
Molecular Weight: 362.425 g/mol	logS: -3.52078	SlogP: 2.3799	Reactive groups: 0

Topological Properties
Globularity: 0.0475127	Sterimol/B1: 3.19511	Sterimol/B2: 3.5346	Sterimol/B3: 3.68679
Sterimol/B4: 5.55364	Sterimol/L: 18.2433

Surface and Volume Properties
Accessible surface: 590.013	Positive charged surface: 341.562	Negative charged surface: 248.451	Volume: 322.75
Hydrophobic surface: 512.285	Hydrophilic surface: 77.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.