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MMsINC code: MMs01543834

Type: Neutral
Formula: C₂₀H₂₃FN₂O₃S

SMILES:

s1c(CC)c(cc1C(OCC(=O)N1CCN(CC1)c1ccc(F)cc1)=O)C

InChI:

InChI=1/C20H23FN2O3S/c1-3-17-14(2)12-18(27-17)20(25)26-13-19(24)23-10-8-22(9-11-23)16-6-4-15(21)5-7-16/h4-7,12H,3,8-11,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.298 kcal/mol

Physical Properties
Molecular Weight: 390.479 g/mol	logS: -4.48106	SlogP: 3.26359	Reactive groups: 0

Topological Properties
Globularity: 0.0385643	Sterimol/B1: 2.14715	Sterimol/B2: 2.72101	Sterimol/B3: 5.3764
Sterimol/B4: 6.07293	Sterimol/L: 20.694

Surface and Volume Properties
Accessible surface: 663.658	Positive charged surface: 409.327	Negative charged surface: 254.331	Volume: 362
Hydrophobic surface: 554.823	Hydrophilic surface: 108.835

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.