MMsINC Database Search


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MMsINC code: MMs01393954

Type: Neutral
Formula: C₁₇H₁₉FN₂O₃S

SMILES:

S(=O)(=O)(NC(Cc1ccccc1)C(=O)NCC)c1ccccc1F

InChI:

InChI=1/C17H19FN2O3S/c1-2-19-17(21)15(12-13-8-4-3-5-9-13)20-24(22,23)16-11-7-6-10-14(16)18/h3-11,15,20H,2,12H2,1H3,(H,19,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.7046 kcal/mol

Physical Properties
Molecular Weight: 350.414 g/mol	logS: -3.84699	SlogP: 1.85137	Reactive groups: 0

Topological Properties
Globularity: 0.160568	Sterimol/B1: 2.13024	Sterimol/B2: 3.9198	Sterimol/B3: 3.96742
Sterimol/B4: 9.38829	Sterimol/L: 14.5543

Surface and Volume Properties
Accessible surface: 567.894	Positive charged surface: 321.35	Negative charged surface: 246.544	Volume: 318.375
Hydrophobic surface: 466.603	Hydrophilic surface: 101.291

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.