MMsINC Database Search


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MMsINC code: MMs01330281

Type: Neutral
Formula: C₂₀H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)NCCc1ccc(F)cc1

InChI:

InChI=1/C20H23FN2O3S/c21-18-8-4-16(5-9-18)12-13-22-20(24)17-6-10-19(11-7-17)27(25,26)23-14-2-1-3-15-23/h4-11H,1-3,12-15H2,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.1575 kcal/mol

Physical Properties
Molecular Weight: 390.479 g/mol	logS: -4.32307	SlogP: 2.97277	Reactive groups: 0

Topological Properties
Globularity: 0.04202	Sterimol/B1: 3.46796	Sterimol/B2: 4.03188	Sterimol/B3: 4.40285
Sterimol/B4: 4.53547	Sterimol/L: 21.1919

Surface and Volume Properties
Accessible surface: 657.537	Positive charged surface: 387.013	Negative charged surface: 270.524	Volume: 356.875
Hydrophobic surface: 560.311	Hydrophilic surface: 97.226

Pharmacophoric Properties
Hydrogen bond donors: 1	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.