MMsINC Database Search


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MMsINC code: MMs01658424

Type: Neutral
Formula: C₂₁H₁₆FNO₅S

SMILES:

s1cccc1C(=O)Nc1cc(ccc1)C(OCC(=O)c1cc(F)c(OC)cc1)=O

InChI:

InChI=1/C21H16FNO5S/c1-27-18-8-7-13(11-16(18)22)17(24)12-28-21(26)14-4-2-5-15(10-14)23-20(25)19-6-3-9-29-19/h2-11H,12H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.024 kcal/mol

Physical Properties
Molecular Weight: 413.425 g/mol	logS: -5.98788	SlogP: 4.1878	Reactive groups: 0

Topological Properties
Globularity: 0.00559685	Sterimol/B1: 2.64296	Sterimol/B2: 2.98554	Sterimol/B3: 4.08007
Sterimol/B4: 6.89911	Sterimol/L: 23.3481

Surface and Volume Properties
Accessible surface: 682.003	Positive charged surface: 354.094	Negative charged surface: 327.909	Volume: 359.25
Hydrophobic surface: 559.167	Hydrophilic surface: 122.836

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

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Ions/Tautomers related molecules: no related molecules available.