MMsINC Database Search


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MMsINC code: MMs01202203

Type: Neutral
Formula: C₂₂H₂₈FNO₄S

SMILES:

S(Oc1cc(ccc1)CN(Cc1ccc(F)cc1)C(=O)CC(C)C)(=O)(=O)C(C)C

InChI:

InChI=1/C22H28FNO4S/c1-16(2)12-22(25)24(14-18-8-10-20(23)11-9-18)15-19-6-5-7-21(13-19)28-29(26,27)17(3)4/h5-11,13,16-17H,12,14-15H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.8391 kcal/mol

Physical Properties
Molecular Weight: 421.533 g/mol	logS: -5.65536	SlogP: 5.0504	Reactive groups: 0

Topological Properties
Globularity: 0.147404	Sterimol/B1: 2.07838	Sterimol/B2: 3.20311	Sterimol/B3: 6.35735
Sterimol/B4: 9.43672	Sterimol/L: 16.5836

Surface and Volume Properties
Accessible surface: 658.25	Positive charged surface: 373.377	Negative charged surface: 284.872	Volume: 397.875
Hydrophobic surface: 497.107	Hydrophilic surface: 161.143

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.