MMsINC Database Search


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MMsINC code: MMs00641472

Type: Neutral
Formula: C₂₁H₁₈FNO₄S

SMILES:

s1cc(-c2ccc(OC)cc2)c(C(OCC)=O)c1NC(=O)c1ccccc1F

InChI:

InChI=1/C21H18FNO4S/c1-3-27-21(25)18-16(13-8-10-14(26-2)11-9-13)12-28-20(18)23-19(24)15-6-4-5-7-17(15)22/h4-12H,3H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.898 kcal/mol

Physical Properties
Molecular Weight: 399.442 g/mol	logS: -6.80056	SlogP: 4.9918	Reactive groups: 0

Topological Properties
Globularity: 0.0513953	Sterimol/B1: 2.12654	Sterimol/B2: 2.52511	Sterimol/B3: 5.01065
Sterimol/B4: 9.08293	Sterimol/L: 19.2099

Surface and Volume Properties
Accessible surface: 658.461	Positive charged surface: 374.462	Negative charged surface: 283.999	Volume: 359.875
Hydrophobic surface: 570.346	Hydrophilic surface: 88.115

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.