MMsINC Database Search


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MMsINC code: MMs01501514

Type: Neutral
Formula: C₂₀H₂₃FN₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)C(Oc1cc(ccc1)C)C)c1ccc(F)cc1

InChI:

InChI=1/C20H23FN2O4S/c1-15-4-3-5-18(14-15)27-16(2)20(24)22-10-12-23(13-11-22)28(25,26)19-8-6-17(21)7-9-19/h3-9,14,16H,10-13H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.117 kcal/mol

Physical Properties
Molecular Weight: 406.478 g/mol	logS: -4.45469	SlogP: 2.43452	Reactive groups: 0

Topological Properties
Globularity: 0.0990002	Sterimol/B1: 2.50236	Sterimol/B2: 3.16122	Sterimol/B3: 5.11909
Sterimol/B4: 7.85498	Sterimol/L: 16.7819

Surface and Volume Properties
Accessible surface: 652.55	Positive charged surface: 370.199	Negative charged surface: 282.352	Volume: 365.75
Hydrophobic surface: 545.006	Hydrophilic surface: 107.544

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.