MMsINC Database Search


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MMsINC code: MMs01511829

Type: Neutral
Formula: C₂₃H₂₀FNO₆S

SMILES:

S(=O)(=O)(N1CCOCC1)c1cc(C(Oc2ccc(Oc3ccccc3)cc2)=O)c(F)cc1

InChI:

InChI=1/C23H20FNO6S/c24-22-11-10-20(32(27,28)25-12-14-29-15-13-25)16-21(22)23(26)31-19-8-6-18(7-9-19)30-17-4-2-1-3-5-17/h1-11,16H,12-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.639 kcal/mol

Physical Properties
Molecular Weight: 457.478 g/mol	logS: -5.78167	SlogP: 3.8581	Reactive groups: 0

Topological Properties
Globularity: 0.0300196	Sterimol/B1: 3.4526	Sterimol/B2: 4.13037	Sterimol/B3: 4.99728
Sterimol/B4: 6.03975	Sterimol/L: 21.5274

Surface and Volume Properties
Accessible surface: 716.057	Positive charged surface: 419.37	Negative charged surface: 296.687	Volume: 396.125
Hydrophobic surface: 622.657	Hydrophilic surface: 93.4

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: 1

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Ions/Tautomers related molecules: no related molecules available.