MMsINC Database Search


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MMsINC code: MMs01172118

Type: Neutral
Formula: C₂₀H₂₄FNO₄S

SMILES:

S(Oc1ccc(cc1)CN(Cc1ccc(F)cc1)C(=O)C(CC)C)(=O)(=O)C

InChI:

InChI=1/C20H24FNO4S/c1-4-15(2)20(23)22(13-16-5-9-18(21)10-6-16)14-17-7-11-19(12-8-17)26-27(3,24)25/h5-12,15H,4,13-14H2,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.776 kcal/mol

Physical Properties
Molecular Weight: 393.479 g/mol	logS: -4.68749	SlogP: 4.2718	Reactive groups: 0

Topological Properties
Globularity: 0.0706056	Sterimol/B1: 2.54484	Sterimol/B2: 3.2345	Sterimol/B3: 4.44905
Sterimol/B4: 9.01854	Sterimol/L: 16.2418

Surface and Volume Properties
Accessible surface: 619.986	Positive charged surface: 331.899	Negative charged surface: 288.087	Volume: 359.875
Hydrophobic surface: 469.562	Hydrophilic surface: 150.424

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.