MMsINC Database Search


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MMsINC code: MMs01627717

Type: Neutral
Formula: C₂₀H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)CC(C)c1ccccc1)c1ccc(F)cc1

InChI:

InChI=1/C20H23FN2O3S/c1-16(17-5-3-2-4-6-17)15-20(24)22-11-13-23(14-12-22)27(25,26)19-9-7-18(21)8-10-19/h2-10,16H,11-15H2,1H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.9096 kcal/mol

Physical Properties
Molecular Weight: 390.479 g/mol	logS: -4.03535	SlogP: 2.8524	Reactive groups: 0

Topological Properties
Globularity: 0.0760227	Sterimol/B1: 2.58267	Sterimol/B2: 3.47478	Sterimol/B3: 4.8432
Sterimol/B4: 7.07037	Sterimol/L: 17.6442

Surface and Volume Properties
Accessible surface: 639.83	Positive charged surface: 374.16	Negative charged surface: 265.671	Volume: 357.25
Hydrophobic surface: 545.611	Hydrophilic surface: 94.219

Pharmacophoric Properties
Hydrogen bond donors: 0	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.