MMsINC Database Search


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MMsINC code: MMs01383529

Type: Neutral
Formula: C₂₃H₂₁FN₂O₅S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)C(=O)NCC(OCc1ccccc1)=O)c1cc(F)c(cc1)C

InChI:

InChI=1/C23H21FN2O5S/c1-16-10-11-20(13-21(16)24)32(29,30)26-19-9-5-8-18(12-19)23(28)25-14-22(27)31-15-17-6-3-2-4-7-17/h2-13,26H,14-15H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5948 kcal/mol

Physical Properties
Molecular Weight: 456.494 g/mol	logS: -5.82437	SlogP: 3.67452	Reactive groups: 1

Topological Properties
Globularity: 0.0456145	Sterimol/B1: 1.97448	Sterimol/B2: 3.81204	Sterimol/B3: 4.15468
Sterimol/B4: 8.89478	Sterimol/L: 20.8188

Surface and Volume Properties
Accessible surface: 747.242	Positive charged surface: 403.004	Negative charged surface: 344.238	Volume: 401.25
Hydrophobic surface: 572.663	Hydrophilic surface: 174.579

Pharmacophoric Properties
Hydrogen bond donors: 2	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.