MMsINC Database Search


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MMsINC code: MMs01462374

Type: Neutral
Formula: C₂₃H₁₈FNO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(Oc2cc3c4c(oc3cc2)cccc4)=O)c(F)cc1

InChI:

InChI=1/C23H18FNO6S/c24-20-7-6-16(32(27,28)25-9-11-29-12-10-25)14-19(20)23(26)30-15-5-8-22-18(13-15)17-3-1-2-4-21(17)31-22/h1-8,13-14H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.434 kcal/mol

Physical Properties
Molecular Weight: 455.462 g/mol	logS: -7.29097	SlogP: 3.9652	Reactive groups: 0

Topological Properties
Globularity: 0.0888137	Sterimol/B1: 2.3809	Sterimol/B2: 3.24364	Sterimol/B3: 6.59074
Sterimol/B4: 7.23656	Sterimol/L: 18.8603

Surface and Volume Properties
Accessible surface: 689.531	Positive charged surface: 398.811	Negative charged surface: 280.289	Volume: 386.375
Hydrophobic surface: 582.256	Hydrophilic surface: 107.275

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: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.